2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile

C16H14BrFN2 — CID 107533581

IUPAC2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)c(Br)c1F)c1ccccc1
InChIInChI=1S/C16H14BrFN2/c1-2-13(11-6-4-3-5-7-11)20-14-9-8-12(10-19)15(17)16(14)18/h3-9,13,20H,2H2,1H3
InChIKeySWGLHTMSNPYYKB-UHFFFAOYSA-N
MW333.20 g/mol
LogP5.02
Rot. Bonds4

About 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile

2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile (PubChem CID 107533581) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
PubChem CID107533581
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)c(Br)c1F)c1ccccc1
InChIInChI=1S/C16H14BrFN2/c1-2-13(11-6-4-3-5-7-11)20-14-9-8-12(10-19)15(17)16(14)18/h3-9,13,20H,2H2,1H3
InChIKeySWGLHTMSNPYYKB-UHFFFAOYSA-N
XLogP5.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.20
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537696
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
CID 107533400
5-bromo-2-(1-phenylbutylamino)benzonitrile
CID 82708742
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
2-nitro-3-(1-phenylpropylamino)benzonitrile
CID 104717837
2-[1-(4-chlorophenyl)propylamino]benzonitrile
CID 43080476
2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
CID 107532923
2-fluoro-4-methyl-N-(1-phenylpropyl)aniline
CID 43114235

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile (CID 107533581) is 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile is CCC(Nc1ccc(C#N)c(Br)c1F)c1ccccc1.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile?
The InChIKey is SWGLHTMSNPYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-2-13(11-6-4-3-5-7-11)20-14-9-8-12(10-19)15(17)16(14)18/h3-9,13,20H,2H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile?
2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile has a molecular weight of 333.20 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile is sourced from PubChem (CID 107533581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).