2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile

C14H9BrClFN2 — CID 81145148

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

About 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile

2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile (PubChem CID 81145148) has the molecular formula C14H9BrClFN2 and a molecular weight of 339.60 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
PubChem CID81145148
Molecular FormulaC14H9BrClFN2
Molecular Weight339.60 g/mol
Exact Mass337.96
IUPAC Name2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
SMILESN#CC(Nc1cccc(Br)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9BrClFN2/c15-10-2-1-3-11(7-10)19-14(8-18)9-4-5-13(17)12(16)6-9/h1-7,14,19H
InChIKeyPPKRRVQRVBCESP-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-(3-bromoanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686152
2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile
CID 115524433
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
2-(3-bromoanilino)-2-(2,3-difluorophenyl)acetonitrile
CID 55234730
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886516
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
CID 107936312
2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 60990260
2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
CID 54887298
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-anilino-2-(3,4-difluorophenyl)acetonitrile
CID 54886668
5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
CID 65340970
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile?
The IUPAC name of 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile (CID 81145148) is 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile is N#CC(Nc1cccc(Br)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile?
The InChIKey is PPKRRVQRVBCESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2/c15-10-2-1-3-11(7-10)19-14(8-18)9-4-5-13(17)12(16)6-9/h1-7,14,19H.
What are the key properties of 2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile?
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)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-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile is sourced from PubChem (CID 81145148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).