3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile

C9H9FN2O — CID 130884198

IUPAC3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc([C@H](N)CO)c1F
InChIInChI=1S/C9H9FN2O/c10-9-6(4-11)2-1-3-7(9)8(12)5-13/h1-3,8,13H,5,12H2/t8-/m1/s1
InChIKeyNGTLCGKPTNCIOW-MRVPVSSYSA-N
MW180.18 g/mol
LogP0.69
Rot. Bonds2

About 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile

3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile (PubChem CID 130884198) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile
PubChem CID130884198
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc([C@H](N)CO)c1F
InChIInChI=1S/C9H9FN2O/c10-9-6(4-11)2-1-3-7(9)8(12)5-13/h1-3,8,13H,5,12H2/t8-/m1/s1
InChIKeyNGTLCGKPTNCIOW-MRVPVSSYSA-N
XLogP0.69
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride
CID 168966472
(2S)-2-amino-2-(2,3-difluorophenyl)ethanol;hydrochloride
CID 171204156
(2R)-2-amino-2-(3-bromo-2-fluorophenyl)ethanol
CID 66514745
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
CID 171221617
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
CID 66514170
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-amino-2-(2-amino-3-fluorophenyl)ethanol
CID 55283031
3-[(1R)-1-amino-2-hydroxyethyl]-6-(dimethylamino)-2-fluorobenzonitrile
CID 66514243
2-amino-2-(3-fluoro-2-iodophenyl)ethanol
CID 130043805
2-[(1S)-1-amino-2-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 66515112
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(2R)-2-amino-2-(2,3,4-trifluorophenyl)ethanol;hydrochloride
CID 171225380

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile (CID 130884198) is 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile is N#Cc1cccc([C@H](N)CO)c1F.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile?
The InChIKey is NGTLCGKPTNCIOW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9FN2O/c10-9-6(4-11)2-1-3-7(9)8(12)5-13/h1-3,8,13H,5,12H2/t8-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile?
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile has a molecular weight of 180.18 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 130884198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).