3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one

C14H15F2NO — CID 872800

IUPAC3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO/c1-14(2)7-10(5-11(18)8-14)17-9-3-4-12(15)13(16)6-9/h3-6,17H,7-8H2,1-2H3
InChIKeyCFDCDGVFNYJPMN-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.65
Rot. Bonds2

About 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 872800) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID872800
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO/c1-14(2)7-10(5-11(18)8-14)17-9-3-4-12(15)13(16)6-9/h3-6,17H,7-8H2,1-2H3
InChIKeyCFDCDGVFNYJPMN-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 872800) is 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CFDCDGVFNYJPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO/c1-14(2)7-10(5-11(18)8-14)17-9-3-4-12(15)13(16)6-9/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 251.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 872800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).