4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one

C12H9F3N2O — CID 66875357

IUPAC4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
SMILESO=c1cc(Cc2ccccc2C(F)(F)F)cn[nH]1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)10-4-2-1-3-9(10)5-8-6-11(18)17-16-7-8/h1-4,6-7H,5H2,(H,17,18)
InChIKeyQHVPAUXYQWPWBQ-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.38
Rot. Bonds2

About 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one

4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one (PubChem CID 66875357) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
PubChem CID66875357
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
SMILESO=c1cc(Cc2ccccc2C(F)(F)F)cn[nH]1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)10-4-2-1-3-9(10)5-8-6-11(18)17-16-7-8/h1-4,6-7H,5H2,(H,17,18)
InChIKeyQHVPAUXYQWPWBQ-UHFFFAOYSA-N
XLogP2.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(h)cinnolin-3(2H)-one, 5,6-dihydro-
CID 213230
5-Phenylpyridazin-3(2H)-one
CID 12864815
N-[(E)-benzylideneamino]acetamide
CID 6871296
4-[(E)-3-phenylprop-2-enoyl]-1H-pyridazin-6-one
CID 44407540
(2E,4E)-N-[(E)-benzylideneamino]hexa-2,4-dienamide
CID 46838807
(2E)-N'-[(E)-Benzylidene]-3-phenylprop-2-enohydrazide
CID 46838808
(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 66572432
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 145977779
N'-[(E)-(2-Fluorophenyl)methylidene]acetohydrazide
CID 9579967
Trifluoromethylbenzaldehyde semicarbazone
CID 2588640
6-(2-Methylphenyl)-3(2H)-pyridazinone
CID 33676075
N-(3-phenylpropylideneamino)acetamide
CID 3391586

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one (CID 66875357) is 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one is O=c1cc(Cc2ccccc2C(F)(F)F)cn[nH]1.
What is the InChIKey of 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is QHVPAUXYQWPWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)10-4-2-1-3-9(10)5-8-6-11(18)17-16-7-8/h1-4,6-7H,5H2,(H,17,18).
What are the key properties of 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 254.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 66875357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).