2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile

C14H9BrClFN2 — CID 54887298

IUPAC2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
SMILESN#CC(Nc1cccc(Cl)c1)c1ccc(Br)cc1F
InChIInChI=1S/C14H9BrClFN2/c15-9-4-5-12(13(17)6-9)14(8-18)19-11-3-1-2-10(16)7-11/h1-7,14,19H
InChIKeyIXCGTYLORYXIKT-UHFFFAOYSA-N
MW339.60 g/mol
LogP4.92
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile

2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile (PubChem CID 54887298) has the molecular formula C14H9BrClFN2 and a molecular weight of 339.60 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
PubChem CID54887298
Molecular FormulaC14H9BrClFN2
Molecular Weight339.60 g/mol
Exact Mass337.96
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
SMILESN#CC(Nc1cccc(Cl)c1)c1ccc(Br)cc1F
InChIInChI=1S/C14H9BrClFN2/c15-9-4-5-12(13(17)6-9)14(8-18)19-11-3-1-2-10(16)7-11/h1-7,14,19H
InChIKeyIXCGTYLORYXIKT-UHFFFAOYSA-N
XLogP4.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-2-(3-methylanilino)acetonitrile
CID 54886740
2-(3-bromoanilino)-2-(2,3-difluorophenyl)acetonitrile
CID 55234730
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-(4-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
CID 43364618
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
CID 107936312
2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54887028
2-(3-chloroanilino)-2-(2-ethylphenyl)acetonitrile
CID 62415277
2-(2,4-dichlorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886457
2-(4-bromo-2-fluorophenyl)-2-(propylamino)acetonitrile
CID 43364620
2-(3-chloroanilino)-2-(3-hydroxyphenyl)acetonitrile
CID 54887017
(1R)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 82964670
2-(4-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetonitrile
CID 54894227

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile (CID 54887298) is 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile is N#CC(Nc1cccc(Cl)c1)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile?
The InChIKey is IXCGTYLORYXIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2/c15-9-4-5-12(13(17)6-9)14(8-18)19-11-3-1-2-10(16)7-11/h1-7,14,19H.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile?
2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile has a molecular weight of 339.60 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile is sourced from PubChem (CID 54887298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).