methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride

C10H12ClF2NO2 — CID 171244216

IUPACmethyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@@H](N)C(F)F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12;/h2-5,8-9H,13H2,1H3;1H/t8-;/m1./s1
InChIKeyXFWXIGXSGNAPJC-DDWIOCJRSA-N
MW251.66 g/mol
LogP2.16
Rot. Bonds3

About methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride

methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride (PubChem CID 171244216) has the molecular formula C10H12ClF2NO2 and a molecular weight of 251.66 g/mol. Its IUPAC name is methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
PubChem CID171244216
Molecular FormulaC10H12ClF2NO2
Molecular Weight251.66 g/mol
Exact Mass251.05
IUPAC Namemethyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@@H](N)C(F)F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12;/h2-5,8-9H,13H2,1H3;1H/t8-;/m1./s1
InChIKeyXFWXIGXSGNAPJC-DDWIOCJRSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride
CID 171270805

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride (CID 171244216) is methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride is COC(=O)c1cccc([C@@H](N)C(F)F)c1.Cl.
What is the InChIKey of methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride?
The InChIKey is XFWXIGXSGNAPJC-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11F2NO2.ClH/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12;/h2-5,8-9H,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride?
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride has a molecular weight of 251.66 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride is sourced from PubChem (CID 171244216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).