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

C15H18FNO — CID 723433

IUPAC3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F
InChIInChI=1S/C15H18FNO/c1-10-4-5-11(7-14(10)16)17-12-6-13(18)9-15(2,3)8-12/h4-7,17H,8-9H2,1-3H3
InChIKeyCFXVEXHKXDYTSV-UHFFFAOYSA-N
MW247.31 g/mol
LogP3.82
Rot. Bonds2

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

3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 723433) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID723433
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F
InChIInChI=1S/C15H18FNO/c1-10-4-5-11(7-14(10)16)17-12-6-13(18)9-15(2,3)8-12/h4-7,17H,8-9H2,1-3H3
InChIKeyCFXVEXHKXDYTSV-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 723433) is 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one is Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CFXVEXHKXDYTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-10-4-5-11(7-14(10)16)17-12-6-13(18)9-15(2,3)8-12/h4-7,17H,8-9H2,1-3H3.
What are the key properties of 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 247.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 723433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).