3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile

C14H19FN2O — CID 63372555

IUPAC3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H19FN2O/c1-10(2)17(8-4-7-16)14-6-5-12(11(3)18)9-13(14)15/h5-6,9-11,18H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyHWXUPFRGOMXGMF-NSHDSACASA-N
MW250.32 g/mol
LogP3.01
Rot. Bonds5

About 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile

3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile (PubChem CID 63372555) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
PubChem CID63372555
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H19FN2O/c1-10(2)17(8-4-7-16)14-6-5-12(11(3)18)9-13(14)15/h5-6,9-11,18H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyHWXUPFRGOMXGMF-NSHDSACASA-N
XLogP3.01
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43506190
1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 54994585
(1R)-1-[3-fluoro-4-[methyl(propyl)amino]phenyl]ethanol
CID 63370676
3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
CID 54996285
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462
(1S)-1-[3-fluoro-4-[methyl(3-methylbutyl)amino]phenyl]ethanol
CID 55184298
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 61146675
3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile
CID 55183748
(1R)-1-[4-[butan-2-yl(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940624
3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]propanenitrile
CID 43506029
(1S)-1-[3-fluoro-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 78940650
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
CID 63368817

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile?
The IUPAC name of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile (CID 63372555) is 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile.
What is the SMILES notation for 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile?
The canonical SMILES for 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile is CC(C)N(CCC#N)c1ccc([C@H](C)O)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile?
The InChIKey is HWXUPFRGOMXGMF-NSHDSACASA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10(2)17(8-4-7-16)14-6-5-12(11(3)18)9-13(14)15/h5-6,9-11,18H,4,8H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile?
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile has a molecular weight of 250.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile is sourced from PubChem (CID 63372555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).