4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile

C16H14ClFN2 — CID 114871222

IUPAC4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1cc(Cl)ccc1C#N)c1cccc(F)c1
InChIInChI=1S/C16H14ClFN2/c1-2-15(11-4-3-5-14(18)8-11)20-16-9-13(17)7-6-12(16)10-19/h3-9,15,20H,2H2,1H3
InChIKeyIUQQEGBLTZTDOL-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.91
Rot. Bonds4

About 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile

4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile (PubChem CID 114871222) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
PubChem CID114871222
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1cc(Cl)ccc1C#N)c1cccc(F)c1
InChIInChI=1S/C16H14ClFN2/c1-2-15(11-4-3-5-14(18)8-11)20-16-9-13(17)7-6-12(16)10-19/h3-9,15,20H,2H2,1H3
InChIKeyIUQQEGBLTZTDOL-UHFFFAOYSA-N
XLogP4.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871296
5-chloro-2-fluoro-N-(1-phenylpropyl)aniline
CID 43381923
2-[1-(4-chlorophenyl)propylamino]benzonitrile
CID 43080476
4-fluoro-N-[1-(3-fluorophenyl)propyl]-2-iodoaniline
CID 114871694
4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
CID 107787553
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230
N-[1-(3-chlorophenyl)propyl]-2,3-difluoroaniline
CID 63452522
5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile
CID 103913061
1-(3-chlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365780
3-[1-(3-fluorophenyl)propylamino]propanenitrile
CID 114871129
2-[1-[3-(dimethylamino)phenyl]propylamino]-4-(trifluoromethyl)benzonitrile
CID 174400532

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile (CID 114871222) is 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile is CCC(Nc1cc(Cl)ccc1C#N)c1cccc(F)c1.
What is the InChIKey of 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile?
The InChIKey is IUQQEGBLTZTDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-2-15(11-4-3-5-14(18)8-11)20-16-9-13(17)7-6-12(16)10-19/h3-9,15,20H,2H2,1H3.
What are the key properties of 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile?
4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile has a molecular weight of 288.75 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile is sourced from PubChem (CID 114871222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).