3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid

C12H15F3N2O2 — CID 66329427

IUPAC3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
SMILESCCN(c1cc(C(F)(F)F)ccn1)C(C)CC(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-3-17(8(2)6-11(18)19)10-7-9(4-5-16-10)12(13,14)15/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyDMCGVFGOILMQSW-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.79
Rot. Bonds5

About 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid

3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid (PubChem CID 66329427) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
PubChem CID66329427
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
SMILESCCN(c1cc(C(F)(F)F)ccn1)C(C)CC(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-3-17(8(2)6-11(18)19)10-7-9(4-5-16-10)12(13,14)15/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyDMCGVFGOILMQSW-UHFFFAOYSA-N
XLogP2.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid (CID 66329427) is 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid is CCN(c1cc(C(F)(F)F)ccn1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
The InChIKey is DMCGVFGOILMQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-3-17(8(2)6-11(18)19)10-7-9(4-5-16-10)12(13,14)15/h4-5,7-8H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid?
3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66329427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).