4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate

C14H19F3N2O3S — CID 21119210

IUPAC4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate
SMILESCC1N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc2[NH+]1C
InChIInChI=1S/C14H19F3N2O3S/c1-10-18(2)12-6-5-11(14(15,16)17)9-13(12)19(10)7-3-4-8-23(20,21)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,22)
InChIKeyNMONNJBGHNHXSU-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.34
Rot. Bonds5

About 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate

4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate (PubChem CID 21119210) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate
PubChem CID21119210
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate
SMILESCC1N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc2[NH+]1C
InChIInChI=1S/C14H19F3N2O3S/c1-10-18(2)12-6-5-11(14(15,16)17)9-13(12)19(10)7-3-4-8-23(20,21)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,22)
InChIKeyNMONNJBGHNHXSU-UHFFFAOYSA-N
XLogP1.34
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate (CID 21119210) is 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate is CC1N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc2[NH+]1C.
What is the InChIKey of 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate?
The InChIKey is NMONNJBGHNHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-10-18(2)12-6-5-11(14(15,16)17)9-13(12)19(10)7-3-4-8-23(20,21)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate?
4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate has a molecular weight of 352.38 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 21119210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).