6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile

C17H14F3N3O — CID 142616871

IUPAC6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile
SMILESCC(c1ccc(C(=O)CCc2ccc(C#N)nn2)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3N3O/c1-11(17(18,19)20)12-2-4-13(5-3-12)16(24)9-8-14-6-7-15(10-21)23-22-14/h2-7,11H,8-9H2,1H3
InChIKeyVEFLLTDEOSBRDW-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.83
Rot. Bonds5

About 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile

6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile (PubChem CID 142616871) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile
PubChem CID142616871
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile
SMILESCC(c1ccc(C(=O)CCc2ccc(C#N)nn2)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3N3O/c1-11(17(18,19)20)12-2-4-13(5-3-12)16(24)9-8-14-6-7-15(10-21)23-22-14/h2-7,11H,8-9H2,1H3
InChIKeyVEFLLTDEOSBRDW-UHFFFAOYSA-N
XLogP3.83
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
CID 143379379
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one
CID 143379493
1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097579
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
6-[1-[4-(trifluoromethyl)phenyl]ethylamino]pyridazine-3-carbonitrile
CID 133418400
N,N-dimethyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzamide
CID 158611008
6-(aminomethyl)pyridazine-3-carbonitrile;hydrochloride
CID 164861602
2,2,2-trifluoro-N-[(1S)-1-[4-(3-methoxypropanoyl)phenyl]ethyl]acetamide
CID 135125596
5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile
CID 157476958
6-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyridazine-3-carbonitrile
CID 133418515
2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide
CID 166332918

Frequently Asked Questions

What is the IUPAC name of 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile (CID 142616871) is 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile is CC(c1ccc(C(=O)CCc2ccc(C#N)nn2)cc1)C(F)(F)F.
What is the InChIKey of 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile?
The InChIKey is VEFLLTDEOSBRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-11(17(18,19)20)12-2-4-13(5-3-12)16(24)9-8-14-6-7-15(10-21)23-22-14/h2-7,11H,8-9H2,1H3.
What are the key properties of 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile?
6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile has a molecular weight of 333.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 142616871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).