2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile

C15H11BrF2N2 — CID 115524433

IUPAC2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile
SMILESN#CC(Nc1cccc(Br)c1)c1ccc(C(F)F)cc1
InChIInChI=1S/C15H11BrF2N2/c16-12-2-1-3-13(8-12)20-14(9-19)10-4-6-11(7-5-10)15(17)18/h1-8,14-15,20H
InChIKeyNUXPZGHHOCXBLN-UHFFFAOYSA-N
MW337.17 g/mol
LogP5.06
Rot. Bonds4

About 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile

2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile (PubChem CID 115524433) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile
PubChem CID115524433
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile
SMILESN#CC(Nc1cccc(Br)c1)c1ccc(C(F)F)cc1
InChIInChI=1S/C15H11BrF2N2/c16-12-2-1-3-13(8-12)20-14(9-19)10-4-6-11(7-5-10)15(17)18/h1-8,14-15,20H
InChIKeyNUXPZGHHOCXBLN-UHFFFAOYSA-N
XLogP5.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.17
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
2-(3-bromoanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686152
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-(3-bromoanilino)-2-(2,3-difluorophenyl)acetonitrile
CID 55234730
2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 60990260
2-(3-bromoanilino)-2-pyridin-3-ylacetonitrile
CID 54887346
5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
CID 65340970
2-anilino-2-[3-(difluoromethyl)phenyl]acetonitrile
CID 115526966
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886516
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282
2-(4-bromo-2-fluorophenyl)-2-(3-methylanilino)acetonitrile
CID 54886740

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile (CID 115524433) is 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile is N#CC(Nc1cccc(Br)c1)c1ccc(C(F)F)cc1.
What is the InChIKey of 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile?
The InChIKey is NUXPZGHHOCXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c16-12-2-1-3-13(8-12)20-14(9-19)10-4-6-11(7-5-10)15(17)18/h1-8,14-15,20H.
What are the key properties of 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile?
2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile has a molecular weight of 337.17 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 115524433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).