3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile

C16H15FN2 — CID 55182013

IUPAC3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccccc1)Nc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2/c1-12(9-13-5-3-2-4-6-13)19-16-8-7-14(11-18)10-15(16)17/h2-8,10,12,19H,9H2,1H3
InChIKeyFUAQCRXIDPPTIZ-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.74
Rot. Bonds4

About 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile

3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile (PubChem CID 55182013) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
PubChem CID55182013
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccccc1)Nc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2/c1-12(9-13-5-3-2-4-6-13)19-16-8-7-14(11-18)10-15(16)17/h2-8,10,12,19H,9H2,1H3
InChIKeyFUAQCRXIDPPTIZ-UHFFFAOYSA-N
XLogP3.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
CID 107807511
3-(4-cyano-2-fluoroanilino)butanamide
CID 115685019
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
2-(4-cyano-2-fluoroanilino)propanamide
CID 43657192
2-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 60966388
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
CID 78980854
3-fluoro-4-(methylamino)benzonitrile
CID 21029569

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile (CID 55182013) is 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile is CC(Cc1ccccc1)Nc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile?
The InChIKey is FUAQCRXIDPPTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12(9-13-5-3-2-4-6-13)19-16-8-7-14(11-18)10-15(16)17/h2-8,10,12,19H,9H2,1H3.
What are the key properties of 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile?
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 55182013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).