2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one

C13H12F3N3O — CID 106548297

IUPAC2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one
SMILESCc1cnn(Cc2ccc(N)cc2C(F)(F)F)c(=O)c1
InChIInChI=1S/C13H12F3N3O/c1-8-4-12(20)19(18-6-8)7-9-2-3-10(17)5-11(9)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeyIFXRVUPRSLZRBI-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.20
Rot. Bonds2

About 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one

2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one (PubChem CID 106548297) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one
PubChem CID106548297
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one
SMILESCc1cnn(Cc2ccc(N)cc2C(F)(F)F)c(=O)c1
InChIInChI=1S/C13H12F3N3O/c1-8-4-12(20)19(18-6-8)7-9-2-3-10(17)5-11(9)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeyIFXRVUPRSLZRBI-UHFFFAOYSA-N
XLogP2.20
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 81117146
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
2-[(2-amino-4-pyridinyl)methyl]-5-methylpyridazin-3-one
CID 106549024
2-[(2,3-dichlorophenyl)methyl]-5-methylpyridazin-3-one
CID 22892828
3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548726
2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114393483
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
5-methyl-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carbohydrazide
CID 106549176
2-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-5-methylpyridazin-3-one
CID 106548362
2-[(4,6-dichloro-3-pyridinyl)methyl]-5-methylpyridazin-3-one
CID 106548658
5-amino-2-[(2-methoxy-5-methylphenyl)methyl]pyridazin-3-one
CID 103218397
5-amino-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one
CID 103218225

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one (CID 106548297) is 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one is Cc1cnn(Cc2ccc(N)cc2C(F)(F)F)c(=O)c1.
What is the InChIKey of 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one?
The InChIKey is IFXRVUPRSLZRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-8-4-12(20)19(18-6-8)7-9-2-3-10(17)5-11(9)13(14,15)16/h2-6H,7,17H2,1H3.
What are the key properties of 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one?
2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one has a molecular weight of 283.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).