6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one

C13H12F4N2O — CID 129055775

IUPAC6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one
SMILESO=C1C=C(CCc2ccc(C(F)(F)F)cc2F)NNC1
InChIInChI=1S/C13H12F4N2O/c14-12-5-9(13(15,16)17)3-1-8(12)2-4-10-6-11(20)7-18-19-10/h1,3,5-6,18-19H,2,4,7H2
InChIKeyQLFZJITXIQLRCQ-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.34
Rot. Bonds3

About 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one

6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one (PubChem CID 129055775) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one.

Molecular Properties

Compound Name6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one
PubChem CID129055775
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one
SMILESO=C1C=C(CCc2ccc(C(F)(F)F)cc2F)NNC1
InChIInChI=1S/C13H12F4N2O/c14-12-5-9(13(15,16)17)3-1-8(12)2-4-10-6-11(20)7-18-19-10/h1,3,5-6,18-19H,2,4,7H2
InChIKeyQLFZJITXIQLRCQ-UHFFFAOYSA-N
XLogP2.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

O-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 117319005
2-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-4-(trifluoromethyl)benzene
CID 142793986
2-fluoro-1-[2-(4-propylcyclohexyl)ethyl]-4-(trifluoromethyl)benzene
CID 139608148
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclopropan-1-ol
CID 117339846
1-(3-bromoprop-2-enyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 175235216
[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl] cyclopropanecarboxylate
CID 175237979
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidine
CID 68521915
1-(cyclobutyloxymethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 155024076
1-fluoro-2-(iodomethyl)-4-(trifluoromethyl)benzene
CID 162566787
2-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide
CID 91755373
3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidin-3-amine
CID 166607944

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one?
The IUPAC name of 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one (CID 129055775) is 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one.
What is the SMILES notation for 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one?
The canonical SMILES for 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one is O=C1C=C(CCc2ccc(C(F)(F)F)cc2F)NNC1.
What is the InChIKey of 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one?
The InChIKey is QLFZJITXIQLRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O/c14-12-5-9(13(15,16)17)3-1-8(12)2-4-10-6-11(20)7-18-19-10/h1,3,5-6,18-19H,2,4,7H2.
What are the key properties of 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one?
6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one has a molecular weight of 288.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1H-pyridazin-4-one is sourced from PubChem (CID 129055775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).