3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile

C16H14BrFN2 — CID 114871296

IUPAC3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Br)c1cccc(F)c1
InChIInChI=1S/C16H14BrFN2/c1-2-15(12-4-3-5-13(18)9-12)20-16-7-6-11(10-19)8-14(16)17/h3-9,15,20H,2H2,1H3
InChIKeyCVIGGRPDCJFPMP-UHFFFAOYSA-N
MW333.20 g/mol
LogP5.02
Rot. Bonds4

About 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile

3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile (PubChem CID 114871296) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
PubChem CID114871296
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Br)c1cccc(F)c1
InChIInChI=1S/C16H14BrFN2/c1-2-15(12-4-3-5-13(18)9-12)20-16-7-6-11(10-19)8-14(16)17/h3-9,15,20H,2H2,1H3
InChIKeyCVIGGRPDCJFPMP-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-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
CID 107787553
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
4-fluoro-N-[1-(3-fluorophenyl)propyl]-2-iodoaniline
CID 114871694
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
CID 43722767
4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871222
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
4-bromo-N-[1-(3-fluorophenyl)propyl]aniline
CID 114871024
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
3-[1-(3-fluorophenyl)propylamino]propanenitrile
CID 114871129
2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
CID 43778312

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile (CID 114871296) is 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile is CCC(Nc1ccc(C#N)cc1Br)c1cccc(F)c1.
What is the InChIKey of 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile?
The InChIKey is CVIGGRPDCJFPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-2-15(12-4-3-5-13(18)9-12)20-16-7-6-11(10-19)8-14(16)17/h3-9,15,20H,2H2,1H3.
What are the key properties of 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile?
3-bromo-4-[1-(3-fluorophenyl)propylamino]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 3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile is sourced from PubChem (CID 114871296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).