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

C14H9BrF2N2 — CID 54886516

IUPAC2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
SMILESN#CC(Nc1cccc(F)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H9BrF2N2/c15-12-6-9(4-5-13(12)17)14(8-18)19-11-3-1-2-10(16)7-11/h1-7,14,19H
InChIKeyKSJUAILMNYZEGD-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.40
Rot. Bonds3

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

2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile (PubChem CID 54886516) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
PubChem CID54886516
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
SMILESN#CC(Nc1cccc(F)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H9BrF2N2/c15-12-6-9(4-5-13(12)17)14(8-18)19-11-3-1-2-10(16)7-11/h1-7,14,19H
InChIKeyKSJUAILMNYZEGD-UHFFFAOYSA-N
XLogP4.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoroanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686150
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-(3-fluoroanilino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 60990310
(2R)-2-(3-fluoroanilino)-2-(2,4,6-trifluorophenyl)acetonitrile
CID 129394744
2-(3-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
CID 115380533
2-anilino-2-(3,4-difluorophenyl)acetonitrile
CID 54886668
2-(3-bromoanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686152
2-(3-fluoroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60990349
2-(4-bromothiophen-2-yl)-2-(3-fluoroanilino)acetonitrile
CID 61346419
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264
2-[cyano-(3-fluoroanilino)methyl]benzonitrile
CID 107936311

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile (CID 54886516) is 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile is N#CC(Nc1cccc(F)c1)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile?
The InChIKey is KSJUAILMNYZEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c15-12-6-9(4-5-13(12)17)14(8-18)19-11-3-1-2-10(16)7-11/h1-7,14,19H.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile?
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile is sourced from PubChem (CID 54886516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).