4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid

C12H15F3N2O2 — CID 63067094

IUPAC4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
SMILESCN(CCc1ccncc1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-17(7-4-9-2-5-16-6-3-9)10(8-11(18)19)12(13,14)15/h2-3,5-6,10H,4,7-8H2,1H3,(H,18,19)
InChIKeyRSRCHHFUEHPODL-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.96
Rot. Bonds6

About 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid (PubChem CID 63067094) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
PubChem CID63067094
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
SMILESCN(CCc1ccncc1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-17(7-4-9-2-5-16-6-3-9)10(8-11(18)19)12(13,14)15/h2-3,5-6,10H,4,7-8H2,1H3,(H,18,19)
InChIKeyRSRCHHFUEHPODL-UHFFFAOYSA-N
XLogP1.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoic acid
CID 62966262
N-methyl-6-phenyl-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 110683644
4-amino-N-tert-butyl-3-[methyl(2-pyridin-4-ylethyl)amino]butanamide
CID 66430410
3-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]butanehydrazide
CID 55213835
3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
CID 54945704
N-benzyl-N-methyl-2-pyridin-4-ylethanamine
CID 78793254
N-methyl-2-phenyl-N-(pyridin-4-ylmethyl)ethanamine
CID 3817841
N-methyl-N-(2-pyridin-4-ylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78942343
3-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 82537728
N'-benzyl-N,N'-dimethyl-N-(2-pyridin-4-ylethyl)oxamide
CID 108984872
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
(2R)-3-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 80756722

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid (CID 63067094) is 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid is CN(CCc1ccncc1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid?
The InChIKey is RSRCHHFUEHPODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-17(7-4-9-2-5-16-6-3-9)10(8-11(18)19)12(13,14)15/h2-3,5-6,10H,4,7-8H2,1H3,(H,18,19).
What are the key properties of 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid has a molecular weight of 276.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid is sourced from PubChem (CID 63067094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).