(1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol

C22H18ClFN2O — CID 67152159

IUPAC(1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol
SMILESCc1ccc(F)c(-c2cccc(-n3cnc4cc([C@H](C)O)ccc43)c2)c1Cl
InChIInChI=1S/C22H18ClFN2O/c1-13-6-8-18(24)21(22(13)23)16-4-3-5-17(10-16)26-12-25-19-11-15(14(2)27)7-9-20(19)26/h3-12,14,27H,1-2H3/t14-/m0/s1
InChIKeyMZHKKLMYMLDSAQ-AWEZNQCLSA-N
MW380.85 g/mol
LogP5.85
Rot. Bonds3

About (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol

(1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol (PubChem CID 67152159) has the molecular formula C22H18ClFN2O and a molecular weight of 380.85 g/mol. Its IUPAC name is (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol
PubChem CID67152159
Molecular FormulaC22H18ClFN2O
Molecular Weight380.85 g/mol
Exact Mass380.11
IUPAC Name(1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol
SMILESCc1ccc(F)c(-c2cccc(-n3cnc4cc([C@H](C)O)ccc43)c2)c1Cl
InChIInChI=1S/C22H18ClFN2O/c1-13-6-8-18(24)21(22(13)23)16-4-3-5-17(10-16)26-12-25-19-11-15(14(2)27)7-9-20(19)26/h3-12,14,27H,1-2H3/t14-/m0/s1
InChIKeyMZHKKLMYMLDSAQ-AWEZNQCLSA-N
XLogP5.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.85
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol (CID 67152159) is (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol is Cc1ccc(F)c(-c2cccc(-n3cnc4cc([C@H](C)O)ccc43)c2)c1Cl.
What is the InChIKey of (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol?
The InChIKey is MZHKKLMYMLDSAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18ClFN2O/c1-13-6-8-18(24)21(22(13)23)16-4-3-5-17(10-16)26-12-25-19-11-15(14(2)27)7-9-20(19)26/h3-12,14,27H,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol?
(1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol has a molecular weight of 380.85 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[3-(2-chloro-6-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]ethanol is sourced from PubChem (CID 67152159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).