methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate

C13H14ClF4NO2 — CID 171249450

IUPACmethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C13H14ClF4NO2/c1-12(2,11(20)21-3)10(19)7-4-6(13(16,17)18)5-8(14)9(7)15/h4-5,10H,19H2,1-3H3/t10-/m0/s1
InChIKeyJBBWOTWSWHIUNS-JTQLQIEISA-N
MW327.71 g/mol
LogP3.70
Rot. Bonds3

About methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 171249450) has the molecular formula C13H14ClF4NO2 and a molecular weight of 327.71 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID171249450
Molecular FormulaC13H14ClF4NO2
Molecular Weight327.71 g/mol
Exact Mass327.06
IUPAC Namemethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C13H14ClF4NO2/c1-12(2,11(20)21-3)10(19)7-4-6(13(16,17)18)5-8(14)9(7)15/h4-5,10H,19H2,1-3H3/t10-/m0/s1
InChIKeyJBBWOTWSWHIUNS-JTQLQIEISA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171249452
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249317
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244851
methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249413
methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate
CID 171249376

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate (CID 171249450) is methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is JBBWOTWSWHIUNS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClF4NO2/c1-12(2,11(20)21-3)10(19)7-4-6(13(16,17)18)5-8(14)9(7)15/h4-5,10H,19H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 327.71 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 171249450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).