2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

C8H8ClF3N2O4 — CID 68703271

IUPAC2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cl)cn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7ClN2O2.C2HF3O2/c1-4-8-5(7)2-9(4)3-6(10)11;3-2(4,5)1(6)7/h2H,3H2,1H3,(H,10,11);(H,6,7)
InChIKeyFDKQRTYKRMBYMW-UHFFFAOYSA-N
MW288.61 g/mol
LogP1.56
Rot. Bonds2

About 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 68703271) has the molecular formula C8H8ClF3N2O4 and a molecular weight of 288.61 g/mol. Its IUPAC name is 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID68703271
Molecular FormulaC8H8ClF3N2O4
Molecular Weight288.61 g/mol
Exact Mass288.01
IUPAC Name2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cl)cn1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7ClN2O2.C2HF3O2/c1-4-8-5(7)2-9(4)3-6(10)11;3-2(4,5)1(6)7/h2H,3H2,1H3,(H,10,11);(H,6,7)
InChIKeyFDKQRTYKRMBYMW-UHFFFAOYSA-N
XLogP1.56
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.61
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Methyl-imidazol-1-yl)-acetic acid
CID 650088
1-Ethyl-1H-imidazole-2-carboxylic acid
CID 2113911
1-[2-(Dimethylamino)ethyl]imidazole-2-carboxylic acid
CID 151862717
(2-Methyl-1H-imidazol-1-yl)acetic acid hydrochloride
CID 43810781
3-(Carboxymethyl)-1-methyl-1H-imidazol-3-ium Chloride
CID 11367313
1,3-Dimethylimidazol-1-ium-2-carboxylic acid
CID 11513761
2-(3-Methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate
CID 87455733
3-(Carboxymethyl)-1-methyl-1h-imidazol-3-ium trifluoroacetate
CID 129868868
Ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate
CID 12699993
2-(2-ethyl-1H-imidazol-1-yl)acetic acid hydrochloride
CID 43810772
lithium(1+) ion 5-chloro-1-methyl-1H-imidazole-2-carboxylate
CID 134691018
2-[3-(2-Hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate
CID 139243816

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 68703271) is 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is Cc1nc(Cl)cn1CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FDKQRTYKRMBYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2.C2HF3O2/c1-4-8-5(7)2-9(4)3-6(10)11;3-2(4,5)1(6)7/h2H,3H2,1H3,(H,10,11);(H,6,7).
What are the key properties of 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 288.61 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68703271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).