BC1618

CAT: 0127-BUP03644-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03644-05Size:50 mg

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CAS Number

2222094-18-8

Synonyms

2-Propanol, 1-[bis (phenylmethyl) amino]-3-[4- (trifluoromethyl) phenoxy]-

Purity

=98%

Smiles

OC(COc1ccc(cc1)C(F)(F)F)CN(Cc1ccccc1)Cc1ccccc1

Chemical Information

1-(Dibenzylamino)-3-(4-(trifluoromethyl)phenoxy)propan-2-ol

CAS Number	2222094-18-8
PubChem CID	134417552
IUPAC Name	1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
Molecular Formula	C24H24F3NO2
Molecular Weight	415.4
XLogP	5.2
Topological Polar Surface Area	32.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	30
Formal Charge	0
Complexity	448

SMILES

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(COC3=CC=C(C=C3)C(F)(F)F)O

InChI

InChI=1S/C24H24F3NO2/c25-24(26,27)21-11-13-23(14-12-21)30-18-22(29)17-28(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-14,22,29H,15-18H2

InChIKey

LGTYABNNHILKHF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2222094-18-8

CID: 134417552

Formula: C24H24F3NO2

MW: 415.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	415.4
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	415.17591349
Monoisotopic Mass	415.17591349
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	448
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA3692-5	BC1618