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

C12H14F3NO2 — CID 29059632

IUPACethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6,10H,2,7,16H2,1H3/t10-/m1/s1
InChIKeyQCNMYIHWFNSXSO-SNVBAGLBSA-N
MW261.24 g/mol
LogP2.66
Rot. Bonds4

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

ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 29059632) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID29059632
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6,10H,2,7,16H2,1H3/t10-/m1/s1
InChIKeyQCNMYIHWFNSXSO-SNVBAGLBSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171231427
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate (CID 29059632) is ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@@H](N)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is QCNMYIHWFNSXSO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-11(17)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6,10H,2,7,16H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate?
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 261.24 g/mol, XLogP of 2.66, 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-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 29059632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).