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

C12H13ClF3NO2 — CID 171209430

IUPACethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-10(18)6-9(17)7-4-3-5-8(11(7)13)12(14,15)16/h3-5,9H,2,6,17H2,1H3/t9-/m1/s1
InChIKeyNDFGXNKXMMYNKU-SECBINFHSA-N
MW295.69 g/mol
LogP3.31
Rot. Bonds4

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

ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 171209430) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID171209430
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Nameethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-10(18)6-9(17)7-4-3-5-8(11(7)13)12(14,15)16/h3-5,9H,2,6,17H2,1H3/t9-/m1/s1
InChIKeyNDFGXNKXMMYNKU-SECBINFHSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
CID 171242809
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228970
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
CID 140815184
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171231427

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate (CID 171209430) is ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@@H](N)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NDFGXNKXMMYNKU-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-2-19-10(18)6-9(17)7-4-3-5-8(11(7)13)12(14,15)16/h3-5,9H,2,6,17H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate?
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 295.69 g/mol, XLogP of 3.31, 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]propanoate is sourced from PubChem (CID 171209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).