ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate

C12H14ClF3N2O2 — CID 62004654

IUPACethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-20-10(19)4-5-18(2)11-9(13)6-8(7-17-11)12(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyITAKMWTVVCSJLX-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.14
Rot. Bonds5

About ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate

ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate (PubChem CID 62004654) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
PubChem CID62004654
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Nameethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-20-10(19)4-5-18(2)11-9(13)6-8(7-17-11)12(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyITAKMWTVVCSJLX-UHFFFAOYSA-N
XLogP3.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate (CID 62004654) is ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate is CCOC(=O)CCN(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
The InChIKey is ITAKMWTVVCSJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-3-20-10(19)4-5-18(2)11-9(13)6-8(7-17-11)12(14,15)16/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate has a molecular weight of 310.70 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate is sourced from PubChem (CID 62004654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).