1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid

C12H9F3N2O2 — CID 86277033

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(4-9)5-17-6-10(11(18)19)16-7-17/h1-4,6-7H,5H2,(H,18,19)
InChIKeyHFUORFFDYFVYEH-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.65
Rot. Bonds3

About 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid

1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 86277033) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID86277033
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(4-9)5-17-6-10(11(18)19)16-7-17/h1-4,6-7H,5H2,(H,18,19)
InChIKeyHFUORFFDYFVYEH-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine
CID 129205660
4-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 90149446
5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047593
1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
CID 97032468
[2-(hydroxymethyl)-1,3-oxazole-4-carbonyl]-dimethyl-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]azanium
CID 162569746
2-(hydroxymethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,3-thiazole-5-carboxamide
CID 129205666
4-ethyl-5-(methylaminomethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-2-carboxamide
CID 134525338
N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518216
6-chloro-5-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233123
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 134518215
5-bromo-6-ethenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233338
1-(pyridin-2-ylmethyl)imidazole-4-carboxylic acid
CID 82469769

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid (CID 86277033) is 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid is O=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is HFUORFFDYFVYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(4-9)5-17-6-10(11(18)19)16-7-17/h1-4,6-7H,5H2,(H,18,19).
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid?
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 86277033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).