4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one

C17H22F2O — CID 114930703

IUPAC4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2c(F)cccc2F)C1
InChIInChI=1S/C17H22F2O/c1-17(2,3)12-7-8-16(20)11(9-12)10-13-14(18)5-4-6-15(13)19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyGPCUKIXTHGRFHW-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.54
Rot. Bonds2

About 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one (PubChem CID 114930703) has the molecular formula C17H22F2O and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one
PubChem CID114930703
Molecular FormulaC17H22F2O
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2c(F)cccc2F)C1
InChIInChI=1S/C17H22F2O/c1-17(2,3)12-7-8-16(20)11(9-12)10-13-14(18)5-4-6-15(13)19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyGPCUKIXTHGRFHW-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one (CID 114930703) is 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(Cc2c(F)cccc2F)C1.
What is the InChIKey of 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one?
The InChIKey is GPCUKIXTHGRFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O/c1-17(2,3)12-7-8-16(20)11(9-12)10-13-14(18)5-4-6-15(13)19/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one has a molecular weight of 280.36 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 114930703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).