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

C10H10F3NO2 — CID 66511365

IUPACmethyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-3-6(5-7)8(14)10(11,12)13/h2-5,8H,14H2,1H3/t8-/m0/s1
InChIKeyODJQEJKSUUUMDV-QMMMGPOBSA-N
MW233.19 g/mol
LogP2.04
Rot. Bonds2

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

methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate (PubChem CID 66511365) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
PubChem CID66511365
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Namemethyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-3-6(5-7)8(14)10(11,12)13/h2-5,8H,14H2,1H3/t8-/m0/s1
InChIKeyODJQEJKSUUUMDV-QMMMGPOBSA-N
XLogP2.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate
CID 171250953
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
CID 171250951
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate (CID 66511365) is methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate is COC(=O)c1cccc([C@H](N)C(F)(F)F)c1.
What is the InChIKey of methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate?
The InChIKey is ODJQEJKSUUUMDV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-3-6(5-7)8(14)10(11,12)13/h2-5,8H,14H2,1H3/t8-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate?
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate has a molecular weight of 233.19 g/mol, XLogP of 2.04, 2 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-2,2,2-trifluoroethyl]benzoate is sourced from PubChem (CID 66511365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).