2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile

C16H14BrFN2 — CID 114831825

IUPAC2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1ccc(F)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2/c1-16(11-19,10-12-5-7-14(18)8-6-12)20-15-4-2-3-13(17)9-15/h2-9,20H,10H2,1H3
InChIKeyVHOCGQGSXXWCQR-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.53
Rot. Bonds4

About 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile

2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile (PubChem CID 114831825) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile
PubChem CID114831825
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1ccc(F)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2/c1-16(11-19,10-12-5-7-14(18)8-6-12)20-15-4-2-3-13(17)9-15/h2-9,20H,10H2,1H3
InChIKeyVHOCGQGSXXWCQR-UHFFFAOYSA-N
XLogP4.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromoanilino)-3-hydroxy-2-methylpropanenitrile
CID 130509135
3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile
CID 114831840
2-(3-fluoroanilino)-2-methylpentanenitrile
CID 60990230
2-(3-fluoroanilino)-3-methoxy-2-methylpropanenitrile
CID 62535308
2-(3-bromoanilino)-2-methylpropan-1-ol
CID 61048662
2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile
CID 60990280
2-(3-bromoanilino)-2-cyclohexylpropanenitrile
CID 54886889
2-(3-bromoanilino)-2-(3-fluorophenyl)propan-1-ol
CID 61048867
2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile
CID 82964693
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
N-(3-bromophenyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 63504087
N-[2-(3-bromophenyl)ethyl]-4-fluoroaniline
CID 76852078

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile (CID 114831825) is 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile is CC(C#N)(Cc1ccc(F)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile?
The InChIKey is VHOCGQGSXXWCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-16(11-19,10-12-5-7-14(18)8-6-12)20-15-4-2-3-13(17)9-15/h2-9,20H,10H2,1H3.
What are the key properties of 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile?
2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile has a molecular weight of 333.20 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 114831825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).