ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate

C12H11ClF5NO2 — CID 171244715

IUPACethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H11ClF5NO2/c1-2-21-10(20)11(14,15)9(19)6-3-4-7(8(13)5-6)12(16,17)18/h3-5,9H,2,19H2,1H3/t9-/m1/s1
InChIKeyANOCIWNKGXTBOX-SECBINFHSA-N
MW331.67 g/mol
LogP3.56
Rot. Bonds4

About ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate

ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate (PubChem CID 171244715) has the molecular formula C12H11ClF5NO2 and a molecular weight of 331.67 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
PubChem CID171244715
Molecular FormulaC12H11ClF5NO2
Molecular Weight331.67 g/mol
Exact Mass331.04
IUPAC Nameethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H11ClF5NO2/c1-2-21-10(20)11(14,15)9(19)6-3-4-7(8(13)5-6)12(16,17)18/h3-5,9H,2,19H2,1H3/t9-/m1/s1
InChIKeyANOCIWNKGXTBOX-SECBINFHSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoropropanoate
CID 171248717
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
CID 171251326
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate (CID 171244715) is ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
The InChIKey is ANOCIWNKGXTBOX-SECBINFHSA-N. The full InChI is InChI=1S/C12H11ClF5NO2/c1-2-21-10(20)11(14,15)9(19)6-3-4-7(8(13)5-6)12(16,17)18/h3-5,9H,2,19H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate has a molecular weight of 331.67 g/mol, XLogP of 3.56, 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-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate is sourced from PubChem (CID 171244715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).