trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one

C15H17FN2O — CID 176888883

IUPACtrans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one
SMILESC[C@@]1(Cn2cnc3ccccc32)CC(=O)CC[C@H]1F
InChIInChI=1S/C15H17FN2O/c1-15(8-11(19)6-7-14(15)16)9-18-10-17-12-4-2-3-5-13(12)18/h2-5,10,14H,6-9H2,1H3/t14-,15+/m1/s1
InChIKeyXAYIQGHEBJQWKG-CABCVRRESA-N
MW260.31 g/mol
LogP3.13
Rot. Bonds2

About trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one

trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one (PubChem CID 176888883) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one
PubChem CID176888883
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Nametrans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one
SMILESC[C@@]1(Cn2cnc3ccccc32)CC(=O)CC[C@H]1F
InChIInChI=1S/C15H17FN2O/c1-15(8-11(19)6-7-14(15)16)9-18-10-17-12-4-2-3-5-13(12)18/h2-5,10,14H,6-9H2,1H3/t14-,15+/m1/s1
InChIKeyXAYIQGHEBJQWKG-CABCVRRESA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-1H-benzimidazole
CID 563347
2-Cyclohexyl-1-methylbenzimidazole
CID 2991075
1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole
CID 755572
1-Phenylbenzimidazole deriv. 72
CID 5328471
1-(1-phenethyl-1H-1,3-benzimidazol-2-yl)-1-ethanone
CID 3748671
1-(2-phenylethyl)-1H-benzimidazole
CID 409927
N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]cyclohexanecarboxamide
CID 660499
1-Benzyl-3-(2-methylprop-2-enyl)benzimidazol-1-ium chloride
CID 16239411
N-(1-benzylbenzimidazol-2-yl)propanamide
CID 867488
1-[(4-Methylphenyl)methyl]benzimidazole
CID 867617
1-[(3-Methylphenyl)methyl]benzimidazole
CID 886929
(10R,13S)-17-Benzoimidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 11855879

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one?
The IUPAC name of trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one (CID 176888883) is trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one.
What is the SMILES notation for trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one?
The canonical SMILES for trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one is C[C@@]1(Cn2cnc3ccccc32)CC(=O)CC[C@H]1F.
What is the InChIKey of trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one?
The InChIKey is XAYIQGHEBJQWKG-CABCVRRESA-N. The full InChI is InChI=1S/C15H17FN2O/c1-15(8-11(19)6-7-14(15)16)9-18-10-17-12-4-2-3-5-13(12)18/h2-5,10,14H,6-9H2,1H3/t14-,15+/m1/s1.
What are the key properties of trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one?
trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one has a molecular weight of 260.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one is sourced from PubChem (CID 176888883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).