Poloppin

CAT: 0926-ICB80878-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ICB80878-01Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

683808-78-8

Smiles

C1=CC=C (C (=C1) C (F) (F) F) N2C (=CC=C2C3=CC=C (C=C3) Br) CCC (=O) O

Molecular Formula

C20H15BrF3NO2

Molecular Weight

438.2 g/mol

Controlled

Chemical Information

Poloppin

CAS Number	683808-78-8
PubChem CID	2289359
IUPAC Name	3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
Molecular Formula	C20H15BrF3NO2
Molecular Weight	438.2
XLogP	5.4
Topological Polar Surface Area	42.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	508

SMILES

C1=CC=C(C(=C1)C(F)(F)F)N2C(=CC=C2C3=CC=C(C=C3)Br)CCC(=O)O

InChI

InChI=1S/C20H15BrF3NO2/c21-14-7-5-13(6-8-14)17-11-9-15(10-12-19(26)27)25(17)18-4-2-1-3-16(18)20(22,23)24/h1-9,11H,10,12H2,(H,26,27)

InChIKey

OCUKOJUZSNFVFQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 683808-78-8

CID: 2289359

Formula: C20H15BrF3NO2

MW: 438.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	438.2
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	437.02383
Monoisotopic Mass	437.02383
Topological Polar Surface Area	42.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	508
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
T24652-01	Poloppin