3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

C17H16F2N2O — CID 155024539

IUPAC3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1(F)C=C(C2=NNC(=O)CC2)C=CC1c1cccc(F)c1
InChIInChI=1S/C17H16F2N2O/c1-17(19)10-12(15-7-8-16(22)21-20-15)5-6-14(17)11-3-2-4-13(18)9-11/h2-6,9-10,14H,7-8H2,1H3,(H,21,22)
InChIKeyJKPQJQONXCNRDE-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.40
Rot. Bonds2

About 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 155024539) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID155024539
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1(F)C=C(C2=NNC(=O)CC2)C=CC1c1cccc(F)c1
InChIInChI=1S/C17H16F2N2O/c1-17(19)10-12(15-7-8-16(22)21-20-15)5-6-14(17)11-3-2-4-13(18)9-11/h2-6,9-10,14H,7-8H2,1H3,(H,21,22)
InChIKeyJKPQJQONXCNRDE-UHFFFAOYSA-N
XLogP3.40
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.40
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-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 155024539) is 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is CC1(F)C=C(C2=NNC(=O)CC2)C=CC1c1cccc(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JKPQJQONXCNRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O/c1-17(19)10-12(15-7-8-16(22)21-20-15)5-6-14(17)11-3-2-4-13(18)9-11/h2-6,9-10,14H,7-8H2,1H3,(H,21,22).
What are the key properties of 3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-fluoro-4-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 302.32 g/mol, XLogP of 3.40, 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-(3-fluorophenyl)-3-methylcyclohexa-1,5-dien-1-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 155024539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).