methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate

C11H10ClF4NO2 — CID 171242740

IUPACmethyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C11H10ClF4NO2/c1-19-8(18)4-7(17)9-5(11(14,15)16)2-3-6(12)10(9)13/h2-3,7H,4,17H2,1H3/t7-/m0/s1
InChIKeyPKVSFTXIPFKPAD-ZETCQYMHSA-N
MW299.65 g/mol
LogP3.06
Rot. Bonds3

About methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate

methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate (PubChem CID 171242740) has the molecular formula C11H10ClF4NO2 and a molecular weight of 299.65 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
PubChem CID171242740
Molecular FormulaC11H10ClF4NO2
Molecular Weight299.65 g/mol
Exact Mass299.03
IUPAC Namemethyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C11H10ClF4NO2/c1-19-8(18)4-7(17)9-5(11(14,15)16)2-3-6(12)10(9)13/h2-3,7H,4,17H2,1H3/t7-/m0/s1
InChIKeyPKVSFTXIPFKPAD-ZETCQYMHSA-N
XLogP3.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.65
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255683
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
ethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171235294
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
CID 171228882
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate (CID 171242740) is methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
The InChIKey is PKVSFTXIPFKPAD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10ClF4NO2/c1-19-8(18)4-7(17)9-5(11(14,15)16)2-3-6(12)10(9)13/h2-3,7H,4,17H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate has a molecular weight of 299.65 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171242740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).