3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile

C14H19FN2O — CID 55183748

IUPAC3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H19FN2O/c1-4-17(9-10(2)8-16)14-6-5-12(11(3)18)7-13(14)15/h5-7,10-11,18H,4,9H2,1-3H3/t10?,11-/m0/s1
InChIKeyJBKSSYOPAIVNNE-DTIOYNMSSA-N
MW250.32 g/mol
LogP2.86
Rot. Bonds5

About 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile

3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile (PubChem CID 55183748) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile
PubChem CID55183748
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H19FN2O/c1-4-17(9-10(2)8-16)14-6-5-12(11(3)18)7-13(14)15/h5-7,10-11,18H,4,9H2,1-3H3/t10?,11-/m0/s1
InChIKeyJBKSSYOPAIVNNE-DTIOYNMSSA-N
XLogP2.86
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 ≤ 52.86
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

(1R)-1-[4-[butyl(ethyl)amino]-3-fluorophenyl]ethanol
CID 55183360
1-[4-[butyl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43505973
2-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940251
1-[4-[butan-2-yl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43506190
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534
1-[3-fluoro-4-[methyl(2-methylpropyl)amino]phenyl]ethanol
CID 43506175
(1R)-1-[3-fluoro-4-[methyl(propyl)amino]phenyl]ethanol
CID 63370676
(1R)-1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 63371146
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 61445859
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
(1S)-1-[3-fluoro-4-[methyl(3-methylbutyl)amino]phenyl]ethanol
CID 55184298
(1R)-1-[3-fluoro-4-[methyl(pentan-3-yl)amino]phenyl]ethanol
CID 63370901

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile?
The IUPAC name of 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile (CID 55183748) is 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1ccc([C@H](C)O)cc1F.
What is the InChIKey of 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile?
The InChIKey is JBKSSYOPAIVNNE-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-4-17(9-10(2)8-16)14-6-5-12(11(3)18)7-13(14)15/h5-7,10-11,18H,4,9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile?
3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile has a molecular weight of 250.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile is sourced from PubChem (CID 55183748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).