ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate

C12H10ClF6NO2 — CID 171249452

IUPACethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C12H10ClF6NO2/c1-2-22-10(21)11(15,16)9(20)6-3-5(12(17,18)19)4-7(13)8(6)14/h3-4,9H,2,20H2,1H3/t9-/m0/s1
InChIKeySWYQUVPEUVLXSF-VIFPVBQESA-N
MW349.66 g/mol
LogP3.70
Rot. Bonds4

About ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate (PubChem CID 171249452) has the molecular formula C12H10ClF6NO2 and a molecular weight of 349.66 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
PubChem CID171249452
Molecular FormulaC12H10ClF6NO2
Molecular Weight349.66 g/mol
Exact Mass349.03
IUPAC Nameethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C12H10ClF6NO2/c1-2-22-10(21)11(15,16)9(20)6-3-5(12(17,18)19)4-7(13)8(6)14/h3-4,9H,2,20H2,1H3/t9-/m0/s1
InChIKeySWYQUVPEUVLXSF-VIFPVBQESA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171249450
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
ethyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropanoate
CID 171251326
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171263890

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate (CID 171249452) is ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
The InChIKey is SWYQUVPEUVLXSF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10ClF6NO2/c1-2-22-10(21)11(15,16)9(20)6-3-5(12(17,18)19)4-7(13)8(6)14/h3-4,9H,2,20H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate has a molecular weight of 349.66 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate is sourced from PubChem (CID 171249452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).