ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate

C12H12ClF4NO2 — CID 171209232

IUPACethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-10(19)5-9(18)7-3-6(12(15,16)17)4-8(13)11(7)14/h3-4,9H,2,5,18H2,1H3/t9-/m1/s1
InChIKeyFHYRNLHJQXOYOW-SECBINFHSA-N
MW313.68 g/mol
LogP3.45
Rot. Bonds4

About ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate

ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 171209232) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID171209232
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC Nameethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-10(19)5-9(18)7-3-6(12(15,16)17)4-8(13)11(7)14/h3-4,9H,2,5,18H2,1H3/t9-/m1/s1
InChIKeyFHYRNLHJQXOYOW-SECBINFHSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171249452
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171228785
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171249450
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate
CID 156728266
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313164
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate (CID 171209232) is ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is FHYRNLHJQXOYOW-SECBINFHSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c1-2-20-10(19)5-9(18)7-3-6(12(15,16)17)4-8(13)11(7)14/h3-4,9H,2,5,18H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 313.68 g/mol, XLogP of 3.45, 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-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171209232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).