ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate

C12H12ClF4NO2 — CID 171242809

IUPACethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-11(19)9(14)10(18)6-4-3-5-7(8(6)13)12(15,16)17/h3-5,9-10H,2,18H2,1H3/t9?,10-/m1/s1
InChIKeyACUPULRWJAUZFM-QVDQXJPCSA-N
MW313.68 g/mol
LogP3.26
Rot. Bonds4

About ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate

ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate (PubChem CID 171242809) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
PubChem CID171242809
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC Nameethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-11(19)9(14)10(18)6-4-3-5-7(8(6)13)12(15,16)17/h3-5,9-10H,2,18H2,1H3/t9?,10-/m1/s1
InChIKeyACUPULRWJAUZFM-QVDQXJPCSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242700
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171247236
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate (CID 171242809) is ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate is CCOC(=O)C(F)[C@H](N)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate?
The InChIKey is ACUPULRWJAUZFM-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c1-2-20-11(19)9(14)10(18)6-4-3-5-7(8(6)13)12(15,16)17/h3-5,9-10H,2,18H2,1H3/t9?,10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate?
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate has a molecular weight of 313.68 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate is sourced from PubChem (CID 171242809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).