2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid

C10H8F3N2O2+ — CID 3288663

IUPAC2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1c(C(F)(F)F)[nH]c2ccccc21
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17/h1-4H,5H2,(H,16,17)/p+1
InChIKeyGPOYZFXQCCJBTF-UHFFFAOYSA-O
MW245.18 g/mol
LogP1.56
Rot. Bonds2

About 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid

2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid (PubChem CID 3288663) has the molecular formula C10H8F3N2O2+ and a molecular weight of 245.18 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid
PubChem CID3288663
Molecular FormulaC10H8F3N2O2+
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1c(C(F)(F)F)[nH]c2ccccc21
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17/h1-4H,5H2,(H,16,17)/p+1
InChIKeyGPOYZFXQCCJBTF-UHFFFAOYSA-O
XLogP1.56
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzyl-3H-benzimidazol-1-ium-1-yl)acetic acid
CID 3288666
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone
CID 4204644
3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium
CID 4745515
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)propanoic acid
CID 2382922
2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate
CID 2246998
2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium
CID 140853332
2-[4-(1H-benzimidazol-2-yl)pyridin-1-ium-1-yl]acetic acid chloride
CID 18529296
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate
CID 173329587
[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4747082
2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 15250604

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid (CID 3288663) is 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid is O=C(O)C[n+]1c(C(F)(F)F)[nH]c2ccccc21.
What is the InChIKey of 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid?
The InChIKey is GPOYZFXQCCJBTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H7F3N2O2/c11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17/h1-4H,5H2,(H,16,17)/p+1.
What are the key properties of 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid?
2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid has a molecular weight of 245.18 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 3288663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).