3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one

C14H16FNO — CID 685191

IUPAC3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2F)C1
InChIInChI=1S/C14H16FNO/c1-14(2)8-10(7-11(17)9-14)16-13-6-4-3-5-12(13)15/h3-7,16H,8-9H2,1-2H3
InChIKeyNSVGOUMJUPQQKS-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.51
Rot. Bonds2

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

3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 685191) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID685191
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2F)C1
InChIInChI=1S/C14H16FNO/c1-14(2)8-10(7-11(17)9-14)16-13-6-4-3-5-12(13)15/h3-7,16H,8-9H2,1-2H3
InChIKeyNSVGOUMJUPQQKS-UHFFFAOYSA-N
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.51
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
Benzonitrile, 2-((5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino)-
CID 785088
4-Phenylamino-3-penten-2-one
CID 5705329
3-[(2-Amino-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 651745
3-(3,4-Dimethylanilino)cyclohex-2-en-1-one
CID 888694
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-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 685191) is 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccccc2F)C1.
What is the InChIKey of 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NSVGOUMJUPQQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-14(2)8-10(7-11(17)9-14)16-13-6-4-3-5-12(13)15/h3-7,16H,8-9H2,1-2H3.
What are the key properties of 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 233.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 685191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).