2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C9H11F3N2O2 — CID 80996311

IUPAC2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1ncn(CC(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)14(4-13-5)3-7(8(15)16)9(10,11)12/h4,7H,3H2,1-2H3,(H,15,16)
InChIKeySGNALFYUPQCWEU-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.76
Rot. Bonds3

About 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996311) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996311
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1ncn(CC(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)14(4-13-5)3-7(8(15)16)9(10,11)12/h4,7H,3H2,1-2H3,(H,15,16)
InChIKeySGNALFYUPQCWEU-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-3,3-difluoro-2-[(5-methylimidazol-1-yl)methyl]propanoic acid
CID 140334856
2-Amino-3,3,3-trifluoro-2-[(5-methylimidazol-1-yl)methyl]propanoic acid
CID 140334874
1-Butyl-2,4,5-trimethylimidazole;2,2,2-trifluoroacetic acid
CID 175103032
1-Ethyl-3,4,5-trimethylimidazol-3-ium;hydrogen carbonate
CID 139176858
3-(4,5-Dimethylimidazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63074786
2-(4,5-Dimethylimidazol-1-yl)-2-fluoroacetic acid
CID 81297608
2-[1-Methyl-5-(trifluoromethyl)imidazol-2-yl]acetic acid
CID 83848568
2-[1-Methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid
CID 83849784
2-[1-Methyl-5-(trifluoromethyl)imidazol-2-yl]propanoic acid
CID 83849785
2-[1-Cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]acetic acid
CID 83850632
2-[1-Cyclopropyl-5-(trifluoromethyl)imidazol-2-yl]acetic acid
CID 83850633
2-[1-Propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]acetic acid
CID 83850817

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80996311) is 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is Cc1ncn(CC(C(=O)O)C(F)(F)F)c1C.
What is the InChIKey of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is SGNALFYUPQCWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-6(2)14(4-13-5)3-7(8(15)16)9(10,11)12/h4,7H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).