4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride

C10H11ClF2N2O — CID 171238873

IUPAC4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)C(F)(F)CO)cc1
InChIInChI=1S/C10H10F2N2O.ClH/c11-10(12,6-15)9(14)8-3-1-7(5-13)2-4-8;/h1-4,9,15H,6,14H2;1H/t9-;/m1./s1
InChIKeyNGXUIPPIAKHHRA-SBSPUUFOSA-N
MW248.66 g/mol
LogP1.61
Rot. Bonds3

About 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride

4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride (PubChem CID 171238873) has the molecular formula C10H11ClF2N2O and a molecular weight of 248.66 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride
PubChem CID171238873
Molecular FormulaC10H11ClF2N2O
Molecular Weight248.66 g/mol
Exact Mass248.05
IUPAC Name4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)C(F)(F)CO)cc1
InChIInChI=1S/C10H10F2N2O.ClH/c11-10(12,6-15)9(14)8-3-1-7(5-13)2-4-8;/h1-4,9,15H,6,14H2;1H/t9-;/m1./s1
InChIKeyNGXUIPPIAKHHRA-SBSPUUFOSA-N
XLogP1.61
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride 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

(3S)-3-amino-3-(4-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246158
(3R)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240277
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171238859
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
(3S)-3-amino-3-[4-(difluoromethoxy)phenyl]-2,2-difluoropropan-1-ol
CID 171248414
(3R)-3-amino-2,2-difluoro-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 171243439
(3R)-3-amino-3-(3,4-dimethylphenyl)-2,2-difluoropropan-1-ol
CID 131561206
(3R)-3-amino-2,2-difluoro-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 171245296

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride (CID 171238873) is 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc([C@@H](N)C(F)(F)CO)cc1.
What is the InChIKey of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride?
The InChIKey is NGXUIPPIAKHHRA-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H10F2N2O.ClH/c11-10(12,6-15)9(14)8-3-1-7(5-13)2-4-8;/h1-4,9,15H,6,14H2;1H/t9-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride?
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride has a molecular weight of 248.66 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171238873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).