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

C10H12ClF2NO3 — CID 171238859

IUPAC4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
SMILESCl.N[C@H](c1ccc(C(=O)O)cc1)C(F)(F)CO
InChIInChI=1S/C10H11F2NO3.ClH/c11-10(12,5-14)8(13)6-1-3-7(4-2-6)9(15)16;/h1-4,8,14H,5,13H2,(H,15,16);1H/t8-;/m1./s1
InChIKeyJBKBWUDAUMDWSS-DDWIOCJRSA-N
MW267.66 g/mol
LogP1.43
Rot. Bonds4

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

4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride (PubChem CID 171238859) has the molecular formula C10H12ClF2NO3 and a molecular weight of 267.66 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
PubChem CID171238859
Molecular FormulaC10H12ClF2NO3
Molecular Weight267.66 g/mol
Exact Mass267.05
IUPAC Name4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
SMILESCl.N[C@H](c1ccc(C(=O)O)cc1)C(F)(F)CO
InChIInChI=1S/C10H11F2NO3.ClH/c11-10(12,5-14)8(13)6-1-3-7(4-2-6)9(15)16;/h1-4,8,14H,5,13H2,(H,15,16);1H/t8-;/m1./s1
InChIKeyJBKBWUDAUMDWSS-DDWIOCJRSA-N
XLogP1.43
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.66
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857
(3S)-3-amino-3-(4-bromophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246158
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]phenol
CID 131102833
(3R)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240277
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171238873
4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoic acid;hydrochloride
CID 171198138
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
(3R)-3-amino-2,2-difluoro-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 171245296
4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171217673
(3S)-3-amino-3-[4-(difluoromethoxy)phenyl]-2,2-difluoropropan-1-ol
CID 171248414

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride (CID 171238859) is 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride is Cl.N[C@H](c1ccc(C(=O)O)cc1)C(F)(F)CO.
What is the InChIKey of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride?
The InChIKey is JBKBWUDAUMDWSS-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11F2NO3.ClH/c11-10(12,5-14)8(13)6-1-3-7(4-2-6)9(15)16;/h1-4,8,14H,5,13H2,(H,15,16);1H/t8-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride?
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride has a molecular weight of 267.66 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 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]benzoic acid;hydrochloride is sourced from PubChem (CID 171238859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).