2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid

C10H13F3N2O2 — CID 83825395

IUPAC2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid
SMILESCC(C)Cn1c(CC(=O)O)cnc1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-6(2)5-15-7(3-8(16)17)4-14-9(15)10(11,12)13/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyZIXZSQPUSMLGMQ-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid

2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid (PubChem CID 83825395) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid
PubChem CID83825395
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid
SMILESCC(C)Cn1c(CC(=O)O)cnc1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-6(2)5-15-7(3-8(16)17)4-14-9(15)10(11,12)13/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyZIXZSQPUSMLGMQ-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid (CID 83825395) is 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid is CC(C)Cn1c(CC(=O)O)cnc1C(F)(F)F.
What is the InChIKey of 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
The InChIKey is ZIXZSQPUSMLGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-6(2)5-15-7(3-8(16)17)4-14-9(15)10(11,12)13/h4,6H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid?
2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid has a molecular weight of 250.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-2-(trifluoromethyl)imidazol-4-yl]acetic acid is sourced from PubChem (CID 83825395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).