2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol

C11H7Cl2F3N2O — CID 23729483

IUPAC2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol
SMILESC=CC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C11H7Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h2-4,19H,1H2,(H,17,18)
InChIKeyHEDZSNUSVHSSQI-UHFFFAOYSA-N
MW311.09 g/mol
LogP3.81
Rot. Bonds2

About 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol

2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol (PubChem CID 23729483) has the molecular formula C11H7Cl2F3N2O and a molecular weight of 311.09 g/mol. Its IUPAC name is 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol.

Molecular Properties

Compound Name2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol
PubChem CID23729483
Molecular FormulaC11H7Cl2F3N2O
Molecular Weight311.09 g/mol
Exact Mass309.99
IUPAC Name2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol
SMILESC=CC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C11H7Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h2-4,19H,1H2,(H,17,18)
InChIKeyHEDZSNUSVHSSQI-UHFFFAOYSA-N
XLogP3.81
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol?
The IUPAC name of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol (CID 23729483) is 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol.
What is the SMILES notation for 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol?
The canonical SMILES for 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol is C=CC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol?
The InChIKey is HEDZSNUSVHSSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h2-4,19H,1H2,(H,17,18).
What are the key properties of 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol?
2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol has a molecular weight of 311.09 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobut-3-en-2-ol is sourced from PubChem (CID 23729483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).