2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile

C16H14F2N2 — CID 114871194

IUPAC2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1cccc(F)c1C#N)c1cccc(F)c1
InChIInChI=1S/C16H14F2N2/c1-2-15(11-5-3-6-12(17)9-11)20-16-8-4-7-14(18)13(16)10-19/h3-9,15,20H,2H2,1H3
InChIKeyZDCATEPVMRAQFB-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.40
Rot. Bonds4

About 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile

2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile (PubChem CID 114871194) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
PubChem CID114871194
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1cccc(F)c1C#N)c1cccc(F)c1
InChIInChI=1S/C16H14F2N2/c1-2-15(11-5-3-6-12(17)9-11)20-16-8-4-7-14(18)13(16)10-19/h3-9,15,20H,2H2,1H3
InChIKeyZDCATEPVMRAQFB-UHFFFAOYSA-N
XLogP4.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
CID 43778312
4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871222
3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871296
4-fluoro-N-[1-(3-fluorophenyl)propyl]-2-iodoaniline
CID 114871694
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
3-[1-(3-fluorophenyl)propylamino]propanenitrile
CID 114871129
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
(3R)-3-(3-chlorophenyl)-3-(2-cyano-3-fluoroanilino)propanamide
CID 122148512
2-[1-(3-fluorophenyl)propyl]-1,1-dimethylhydrazine
CID 114871774
4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
CID 107787553
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile (CID 114871194) is 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile is CCC(Nc1cccc(F)c1C#N)c1cccc(F)c1.
What is the InChIKey of 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile?
The InChIKey is ZDCATEPVMRAQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c1-2-15(11-5-3-6-12(17)9-11)20-16-8-4-7-14(18)13(16)10-19/h3-9,15,20H,2H2,1H3.
What are the key properties of 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile?
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile is sourced from PubChem (CID 114871194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).