2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid

C9H11F3N2O2 — CID 83850817

IUPAC2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid
SMILESCC(C)n1cc(C(F)(F)F)nc1CC(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5(2)14-4-6(9(10,11)12)13-7(14)3-8(15)16/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyLZRMJTQZDRFGNQ-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.11
Rot. Bonds3

About 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid

2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid (PubChem CID 83850817) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid
PubChem CID83850817
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid
SMILESCC(C)n1cc(C(F)(F)F)nc1CC(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5(2)14-4-6(9(10,11)12)13-7(14)3-8(15)16/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyLZRMJTQZDRFGNQ-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-(trifluoromethyl)-1H-imidazol-1-yl)acetic acid
CID 89978138
2-(difluoromethyl)-1-methyl-1H-imidazole-4-carboxylic acid
CID 137940810
1-methyl-4-(trifluoromethyl)-1H-imidazole-2-carboxylic acid
CID 83847412
2-(2,4-dimethyl-1H-imidazol-1-yl)acetic acid hydrochloride
CID 165589961
2-(4-methyl-1H-imidazol-2-yl)acetic acid
CID 18926164
2-(2-Ethyl-4-methylimidazol-1-yl)acetic acid
CID 59571496
2-(2,4-Dimethyl-1H-imidazol-1-yl)acetic acid
CID 19604843
2-(2,4-Dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68702340
2-(5-Methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703260
2-(2,5-Dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703370
2-(2-Ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703469
2-(4-Methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68705861

Frequently Asked Questions

What is the IUPAC name of 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid?
The IUPAC name of 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid (CID 83850817) is 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid?
The canonical SMILES for 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid is CC(C)n1cc(C(F)(F)F)nc1CC(=O)O.
What is the InChIKey of 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid?
The InChIKey is LZRMJTQZDRFGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(2)14-4-6(9(10,11)12)13-7(14)3-8(15)16/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid?
2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid has a molecular weight of 236.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid is sourced from PubChem (CID 83850817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).