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

C14H15F2NO — CID 549453

IUPAC3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(F)cc2F)C1
InChIInChI=1S/C14H15F2NO/c1-14(2)7-10(6-11(18)8-14)17-13-4-3-9(15)5-12(13)16/h3-6,17H,7-8H2,1-2H3
InChIKeyXHITZSIFDPYHCU-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.65
Rot. Bonds2

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

3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 549453) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID549453
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(F)cc2F)C1
InChIInChI=1S/C14H15F2NO/c1-14(2)7-10(6-11(18)8-14)17-13-4-3-9(15)5-12(13)16/h3-6,17H,7-8H2,1-2H3
InChIKeyXHITZSIFDPYHCU-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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Related Compounds

5,5-Dimethyl-3-(phenylamino)-2-cyclohexen-1-one
CID 205896
5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
CID 614722
3-[(4-Chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 744723
5,5-Dimethyl-3-((4-nitrophenyl)amino)-2-cyclohexen-1-one
CID 3152085
3-(Phenylamino)-2-cyclohexen-1-one
CID 98795
2-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]benzonitrile hydrochloride
CID 2828937
3-[(3-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 740793
2-Cyclohexen-1-one, 3-((2-fluorophenyl)amino)-5,5-dimethyl-
CID 685191
Benzonitrile, 2-((5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino)-
CID 785088
4-Phenylamino-3-penten-2-one
CID 5705329
1-(2,4-Difluorophenyl)-2,6-dimethylpyridin-4-one
CID 2314953
3-[(3-Chloro-4-fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 549249

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 549453) is 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccc(F)cc2F)C1.
What is the InChIKey of 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XHITZSIFDPYHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO/c1-14(2)7-10(6-11(18)8-14)17-13-4-3-9(15)5-12(13)16/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 3-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(2,4-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-(2,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 549453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).