3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C15H16F2O — CID 82923680

IUPAC3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H16F2O/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-13(16)14(17)7-10/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeySTAIGGIKDUGIHL-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.82
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 82923680) has the molecular formula C15H16F2O and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID82923680
Molecular FormulaC15H16F2O
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H16F2O/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-13(16)14(17)7-10/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeySTAIGGIKDUGIHL-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 82923680) is 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is STAIGGIKDUGIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-13(16)14(17)7-10/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 250.29 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 82923680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).