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

C12H13ClF3NO2 — CID 170885231

IUPACethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-11(18)10(17)5-7-3-8(12(14,15)16)6-9(13)4-7/h3-4,6,10H,2,5,17H2,1H3
InChIKeyYOWHGPURULNRIK-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.79
Rot. Bonds4

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

ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 170885231) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID170885231
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Nameethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-11(18)10(17)5-7-3-8(12(14,15)16)6-9(13)4-7/h3-4,6,10H,2,5,17H2,1H3
InChIKeyYOWHGPURULNRIK-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 116700840
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 116700834
ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
CID 67404141
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate
CID 68591414
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate (CID 170885231) is ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(N)Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is YOWHGPURULNRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-2-19-11(18)10(17)5-7-3-8(12(14,15)16)6-9(13)4-7/h3-4,6,10H,2,5,17H2,1H3.
What are the key properties of ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate?
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 295.69 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 170885231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).