2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile

C12H12FN3O — CID 78939218

IUPAC2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile
SMILESC[C@H](O)c1cc(F)ccc1N(CC#N)CC#N
InChIInChI=1S/C12H12FN3O/c1-9(17)11-8-10(13)2-3-12(11)16(6-4-14)7-5-15/h2-3,8-9,17H,6-7H2,1H3/t9-/m0/s1
InChIKeyFQGNUKDZRGGFNT-VIFPVBQESA-N
MW233.25 g/mol
LogP1.73
Rot. Bonds4

About 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile

2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile (PubChem CID 78939218) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile.

Molecular Properties

Compound Name2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile
PubChem CID78939218
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile
SMILESC[C@H](O)c1cc(F)ccc1N(CC#N)CC#N
InChIInChI=1S/C12H12FN3O/c1-9(17)11-8-10(13)2-3-12(11)16(6-4-14)7-5-15/h2-3,8-9,17H,6-7H2,1H3/t9-/m0/s1
InChIKeyFQGNUKDZRGGFNT-VIFPVBQESA-N
XLogP1.73
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[2-[bis(2-methylpropyl)amino]-5-fluorophenyl]ethanol
CID 55184479
2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile
CID 78939225
(1R)-1-[2-[bis(2-methoxyethyl)amino]-5-fluorophenyl]ethanol
CID 78940044
(1R)-1-[5-fluoro-2-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 63371229
(1S)-1-[2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorophenyl]ethanol
CID 78939401
1-[N-ethyl-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]-2-methylpropan-2-ol
CID 79386723
(1R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]phenyl]ethanol
CID 63370772
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964
(1S)-1-[5-fluoro-2-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 78939980
(1R)-1-[5-fluoro-2-[methyl-[(4-methylphenyl)methyl]amino]phenyl]ethanol
CID 63370651
(1R)-1-[5-fluoro-2-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
CID 63371131
(1S)-1-[5-fluoro-2-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
CID 63966843

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile?
The IUPAC name of 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile (CID 78939218) is 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile.
What is the SMILES notation for 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile?
The canonical SMILES for 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile is C[C@H](O)c1cc(F)ccc1N(CC#N)CC#N.
What is the InChIKey of 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile?
The InChIKey is FQGNUKDZRGGFNT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12FN3O/c1-9(17)11-8-10(13)2-3-12(11)16(6-4-14)7-5-15/h2-3,8-9,17H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile?
2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile has a molecular weight of 233.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile is sourced from PubChem (CID 78939218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).