1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one

C16H12F4N4O2 — CID 91034693

IUPAC1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one
SMILESO=C(c1cc(F)ccc1C(F)(F)F)N1CCCN(c2cccnn2)C1=O
InChIInChI=1S/C16H12F4N4O2/c17-10-4-5-12(16(18,19)20)11(9-10)14(25)24-8-2-7-23(15(24)26)13-3-1-6-21-22-13/h1,3-6,9H,2,7-8H2
InChIKeyMSFKCBHLPMUVBH-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.11
Rot. Bonds2

About 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one

1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one (PubChem CID 91034693) has the molecular formula C16H12F4N4O2 and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one
PubChem CID91034693
Molecular FormulaC16H12F4N4O2
Molecular Weight368.29 g/mol
Exact Mass368.09
IUPAC Name1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one
SMILESO=C(c1cc(F)ccc1C(F)(F)F)N1CCCN(c2cccnn2)C1=O
InChIInChI=1S/C16H12F4N4O2/c17-10-4-5-12(16(18,19)20)11(9-10)14(25)24-8-2-7-23(15(24)26)13-3-1-6-21-22-13/h1,3-6,9H,2,7-8H2
InChIKeyMSFKCBHLPMUVBH-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one?
The IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one (CID 91034693) is 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one.
What is the SMILES notation for 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one?
The canonical SMILES for 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one is O=C(c1cc(F)ccc1C(F)(F)F)N1CCCN(c2cccnn2)C1=O.
What is the InChIKey of 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one?
The InChIKey is MSFKCBHLPMUVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O2/c17-10-4-5-12(16(18,19)20)11(9-10)14(25)24-8-2-7-23(15(24)26)13-3-1-6-21-22-13/h1,3-6,9H,2,7-8H2.
What are the key properties of 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one?
1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one has a molecular weight of 368.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-pyridazin-3-yl-1,3-diazinan-2-one is sourced from PubChem (CID 91034693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).