2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one

C17H22F2O — CID 114934401

IUPAC2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cc2c(F)cccc2F)C(=O)C1
InChIInChI=1S/C17H22F2O/c1-11-7-8-13(16(20)9-11)17(2,3)10-12-14(18)5-4-6-15(12)19/h4-6,11,13H,7-10H2,1-3H3
InChIKeyOAEZFQLKFCGDNA-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.54
Rot. Bonds3

About 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one

2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one (PubChem CID 114934401) has the molecular formula C17H22F2O and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
PubChem CID114934401
Molecular FormulaC17H22F2O
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)Cc2c(F)cccc2F)C(=O)C1
InChIInChI=1S/C17H22F2O/c1-11-7-8-13(16(20)9-11)17(2,3)10-12-14(18)5-4-6-15(12)19/h4-6,11,13H,7-10H2,1-3H3
InChIKeyOAEZFQLKFCGDNA-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The IUPAC name of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one (CID 114934401) is 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The canonical SMILES for 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one is CC1CCC(C(C)(C)Cc2c(F)cccc2F)C(=O)C1.
What is the InChIKey of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
The InChIKey is OAEZFQLKFCGDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O/c1-11-7-8-13(16(20)9-11)17(2,3)10-12-14(18)5-4-6-15(12)19/h4-6,11,13H,7-10H2,1-3H3.
What are the key properties of 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one?
2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one has a molecular weight of 280.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 114934401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).