3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one

C15H18FNO — CID 675329

IUPAC3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO/c1-15(2)8-13(7-14(18)9-15)17-10-11-3-5-12(16)6-4-11/h3-7,17H,8-10H2,1-2H3
InChIKeySAIJHPGFACUKFE-UHFFFAOYSA-N
MW247.31 g/mol
LogP3.19
Rot. Bonds3

About 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one

3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 675329) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID675329
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO/c1-15(2)8-13(7-14(18)9-15)17-10-11-3-5-12(16)6-4-11/h3-7,17H,8-10H2,1-2H3
InChIKeySAIJHPGFACUKFE-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Benzylamino)cyclohex-2-en-1-one
CID 319575
3-Benzylamino-5,5-dimethyl-cyclohex-2-enone
CID 288323
2-Cyclohexenone, 3-(3-trifluoromethylbenzylamino)-5,5-dimethyl-
CID 611354
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
3-[(4-Fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 9860800
3-(2,4-Difluoro-benzylamino)-4-(1,1-dimethyl-propylamino)-cyclobut-3-ene-1,2-dione
CID 10662573
3-[(3-Fluoro-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 723433
3-[(4-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 600947
3-[(4-Fluorobenzyl)amino]-1-phenyl-2-buten-1-one
CID 5732095
3-[(4-Fluorobenzyl)amino]-1-(4-methylphenyl)-2-buten-1-one
CID 5734230
5,5-Dimethyl-3-phenethylamino-cyclohex-2-enone
CID 792841

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one (CID 675329) is 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCc2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SAIJHPGFACUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-15(2)8-13(7-14(18)9-15)17-10-11-3-5-12(16)6-4-11/h3-7,17H,8-10H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 247.31 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 675329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).