2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione

C15H16FNO2 — CID 28742129

IUPAC2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C15H16FNO2/c1-17(2)9-13-14(18)7-11(8-15(13)19)10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3/b13-9-
InChIKeyFTMUOWJEZBCQQN-LCYFTJDESA-N
MW261.30 g/mol
LogP2.29
Rot. Bonds2

About 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione

2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione (PubChem CID 28742129) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione
PubChem CID28742129
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C15H16FNO2/c1-17(2)9-13-14(18)7-11(8-15(13)19)10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3/b13-9-
InChIKeyFTMUOWJEZBCQQN-LCYFTJDESA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione (CID 28742129) is 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione is CN(C)C=C1C(=O)CC(c2ccc(F)cc2)CC1=O.
What is the InChIKey of 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione?
The InChIKey is FTMUOWJEZBCQQN-LCYFTJDESA-N. The full InChI is InChI=1S/C15H16FNO2/c1-17(2)9-13-14(18)7-11(8-15(13)19)10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3/b13-9-.
What are the key properties of 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione?
2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione has a molecular weight of 261.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-5-(4-fluorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 28742129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).