ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate

C12H14ClF3N2O2 — CID 168844177

IUPACethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate
SMILESCCOC(=O)C(N)Cc1c(C)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-20-11(19)8(17)5-7-6(2)4-9(12(14,15)16)18-10(7)13/h4,8H,3,5,17H2,1-2H3
InChIKeyHMZXRNKQHMKXJZ-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate

ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate (PubChem CID 168844177) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate
PubChem CID168844177
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate
SMILESCCOC(=O)C(N)Cc1c(C)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-20-11(19)8(17)5-7-6(2)4-9(12(14,15)16)18-10(7)13/h4,8H,3,5,17H2,1-2H3
InChIKeyHMZXRNKQHMKXJZ-UHFFFAOYSA-N
XLogP2.50
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134673829
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
CID 170885231
ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
CID 170885118
ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate
CID 170885710
ethyl 3-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134664378
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
ethyl 2-amino-3-(2-chloro-4-iodo-3-pyridinyl)propanoate
CID 170884948
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 2-ethoxy-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 68683222
2-ethoxy-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 69019134
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate (CID 168844177) is ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate is CCOC(=O)C(N)Cc1c(C)cc(C(F)(F)F)nc1Cl.
What is the InChIKey of ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate?
The InChIKey is HMZXRNKQHMKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-3-20-11(19)8(17)5-7-6(2)4-9(12(14,15)16)18-10(7)13/h4,8H,3,5,17H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate?
ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate has a molecular weight of 310.70 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate is sourced from PubChem (CID 168844177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).