methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate

C10H11F2NO2 — CID 171250947

IUPACmethyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(F)F)c1
InChIInChI=1S/C10H11F2NO2/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12/h2-5,8-9H,13H2,1H3/t8-/m0/s1
InChIKeyGGNAFPWYKNWJTP-QMMMGPOBSA-N
MW215.20 g/mol
LogP1.74
Rot. Bonds3

About methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate

methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate (PubChem CID 171250947) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
PubChem CID171250947
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namemethyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(F)F)c1
InChIInChI=1S/C10H11F2NO2/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12/h2-5,8-9H,13H2,1H3/t8-/m0/s1
InChIKeyGGNAFPWYKNWJTP-QMMMGPOBSA-N
XLogP1.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
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-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate (CID 171250947) is methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate is COC(=O)c1cccc([C@H](N)C(F)F)c1.
What is the InChIKey of methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate?
The InChIKey is GGNAFPWYKNWJTP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-15-10(14)7-4-2-3-6(5-7)8(13)9(11)12/h2-5,8-9H,13H2,1H3/t8-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate?
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate has a molecular weight of 215.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate is sourced from PubChem (CID 171250947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).