Pibrentasvir Impurity 3

CAT: 1596-AR-P31538-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P31538-01Size:10 Units

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CAS Number

1332356-31-6

Synonyms

3,5-Difluoro-4- (4- (4-fluorophenyl) piperidin-1-yl) aniline

Molecular Formula

C17H17F3N2

Molecular Weight

306.33

API Name

Pibrentasvir

Chemical Information

3,5-Difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)aniline

CAS Number	1332356-31-6
PubChem CID	66629984
IUPAC Name	3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline
Molecular Formula	C17H17F3N2
Molecular Weight	306.32
XLogP	3.9
Topological Polar Surface Area	29.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	340

SMILES

C1CN(CCC1C2=CC=C(C=C2)F)C3=C(C=C(C=C3F)N)F

InChI

InChI=1S/C17H17F3N2/c18-13-3-1-11(2-4-13)12-5-7-22(8-6-12)17-15(19)9-14(21)10-16(17)20/h1-4,9-10,12H,5-8,21H2

InChIKey

IQFWNVBJEZXPAF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1332356-31-6

CID: 66629984

Formula: C17H17F3N2

MW: 306.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	306.32
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	306.13438304
Monoisotopic Mass	306.13438304
Topological Polar Surface Area	29.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	340
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P31542-01	Pibrentasvir Impurity 5
AR-P31537-01	Pibrentasvir Impurity 2
AR-P31536-01	Pibrentasvir Impurity 1
AR-P31539-01	Pibrentasvir Impurity 4
AR-P31535-01	Pibrentasvir
AR-P31540-01	Pibrentasvir-d6
AR-P31541-01	Pibrentasvir-13C10-15N2
AR-N01599-01	Nintedanib Impurity 3 (Intedanib Impurity 3)
AR-L06889-01	Letermovir Impurity 3
AR-L07292-01	Linaclotide Impurity 3

Catalog	Name
TRC-D720890-10MG	Desfluoro Pibrentasvir Impurity
528903	Pibrentasvir
TRC-P992184-25MG	Pibrentasvir-d6
A22474-100	Pibrentasvir 100mg
A22474-50	Pibrentasvir 50mg
A22474-25	Pibrentasvir 25mg
A22474-5	Pibrentasvir 5mg
A22474-10	Pibrentasvir 10mg
A22474-1	Pibrentasvir 1mg
S9641-25mg	Pibrentasvir (ABT-530)