4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid

C12H13F3N2O4 — CID 46935184

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,3)21-10(20)17-6-4-5-16-8(12(13,14)15)7(6)9(18)19/h4-5H,1-3H3,(H,18,19)(H,16,17,20)
InChIKeyAAOXJAFNHWHTSH-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.15
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 46935184) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID46935184
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,3)21-10(20)17-6-4-5-16-8(12(13,14)15)7(6)9(18)19/h4-5H,1-3H3,(H,18,19)(H,16,17,20)
InChIKeyAAOXJAFNHWHTSH-UHFFFAOYSA-N
XLogP3.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 46935184) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccnc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is AAOXJAFNHWHTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(2,3)21-10(20)17-6-4-5-16-8(12(13,14)15)7(6)9(18)19/h4-5H,1-3H3,(H,18,19)(H,16,17,20).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 46935184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).