cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one

C19H19FO — CID 102147801

IUPACcis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one
SMILESO=C1C[C@@H](c2cccc(F)c2)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H19FO/c20-18-8-4-7-15(12-18)16-9-10-17(19(21)13-16)11-14-5-2-1-3-6-14/h1-8,12,16-17H,9-11,13H2/t16-,17+/m0/s1
InChIKeyPKYXNVSLDLNOSR-DLBZAZTESA-N
MW282.36 g/mol
LogP4.52
Rot. Bonds3

About cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one

cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one (PubChem CID 102147801) has the molecular formula C19H19FO and a molecular weight of 282.36 g/mol. Its IUPAC name is cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one
PubChem CID102147801
Molecular FormulaC19H19FO
Molecular Weight282.36 g/mol
Exact Mass282.14
IUPAC Namecis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one
SMILESO=C1C[C@@H](c2cccc(F)c2)CC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H19FO/c20-18-8-4-7-15(12-18)16-9-10-17(19(21)13-16)11-14-5-2-1-3-6-14/h1-8,12,16-17H,9-11,13H2/t16-,17+/m0/s1
InChIKeyPKYXNVSLDLNOSR-DLBZAZTESA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one (CID 102147801) is cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one is O=C1C[C@@H](c2cccc(F)c2)CC[C@@H]1Cc1ccccc1.
What is the InChIKey of cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one?
The InChIKey is PKYXNVSLDLNOSR-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19FO/c20-18-8-4-7-15(12-18)16-9-10-17(19(21)13-16)11-14-5-2-1-3-6-14/h1-8,12,16-17H,9-11,13H2/t16-,17+/m0/s1.
What are the key properties of cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one?
cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one has a molecular weight of 282.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-2-benzyl-5-(3-fluorophenyl)cyclohexan-1-one is sourced from PubChem (CID 102147801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).