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

C12H15F3N2O2 — CID 65226846

IUPAC3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNc1ncccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-7(2)8(11(18)19)6-17-10-9(12(13,14)15)4-3-5-16-10/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySEHKIUKARQRKJX-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.87
Rot. Bonds5

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

3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid (PubChem CID 65226846) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid
PubChem CID65226846
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNc1ncccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-7(2)8(11(18)19)6-17-10-9(12(13,14)15)4-3-5-16-10/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySEHKIUKARQRKJX-UHFFFAOYSA-N
XLogP2.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(trifluoromethyl)-2-pyridinyl]amino]propane-1,2-diol
CID 66177550
2-methyl-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-diamine
CID 66106383
N-ethyl-3-(trifluoromethyl)pyridin-2-amine
CID 23541253
2-methyl-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
CID 61266117
N-(2-methyl-2-phenylpropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 63541640
2,4-dimethyl-1-[[3-(trifluoromethyl)-2-pyridinyl]amino]pentan-2-ol
CID 66180973
N-(3,3-dimethylbutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 104828787
2,2,3-trimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 65266327
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethanol
CID 60503246
3-methyl-2-[[[2-(3-methyl-2-pyridinyl)acetyl]amino]methyl]butanoic acid
CID 107147232
2-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-methylbutanoic acid
CID 65226468
(1R)-1-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethanol
CID 125145322

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid (CID 65226846) is 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid is CC(C)C(CNc1ncccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid?
The InChIKey is SEHKIUKARQRKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-7(2)8(11(18)19)6-17-10-9(12(13,14)15)4-3-5-16-10/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid?
3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65226846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).