(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol

C11H9Cl2F3N2O — CID 157177696

IUPAC(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol
SMILESCC[C@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C11H9Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h3-4,19H,2H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyAEWJUGIHFSRIJJ-JTQLQIEISA-N
MW313.11 g/mol
LogP4.03
Rot. Bonds2

About (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol

(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol (PubChem CID 157177696) has the molecular formula C11H9Cl2F3N2O and a molecular weight of 313.11 g/mol. Its IUPAC name is (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol
PubChem CID157177696
Molecular FormulaC11H9Cl2F3N2O
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Name(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol
SMILESCC[C@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C11H9Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h3-4,19H,2H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyAEWJUGIHFSRIJJ-JTQLQIEISA-N
XLogP4.03
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol (CID 157177696) is (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol is CC[C@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F.
What is the InChIKey of (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is AEWJUGIHFSRIJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h3-4,19H,2H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol?
(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 313.11 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 157177696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).