1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;oxalic acid

2.1.2 InChI

InChI=1S/C20H23FN2O2.C2H2O4/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;3-1(4)2(5)6/h4-9,12,24-25H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)

2.1.3 InChI Key

FVHFLMVLFQFEHN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;oxalic Acid

2. 717133-32-9

2.3 Create Date

2007-04-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅FN₂O₆
Molecular Weight	432.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	432.16966468 g/mol
Monoisotopic Mass	432.16966468 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	527
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	2

CAS 717133-32-9

CAS 717133-32-9

CHEMISTRY

Discover Molecule Insights

Filters