3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile

C12H7F3N4O — CID 80514722

IUPAC3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H7F3N4O/c13-12(14,15)9-5-8(17)1-2-10(9)20-11-7(6-16)3-4-18-19-11/h1-5H,17H2
InChIKeyKKNMHLLBICKCIL-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.74
Rot. Bonds2

About 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile

3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile (PubChem CID 80514722) has the molecular formula C12H7F3N4O and a molecular weight of 280.21 g/mol. Its IUPAC name is 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
PubChem CID80514722
Molecular FormulaC12H7F3N4O
Molecular Weight280.21 g/mol
Exact Mass280.06
IUPAC Name3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H7F3N4O/c13-12(14,15)9-5-8(17)1-2-10(9)20-11-7(6-16)3-4-18-19-11/h1-5H,17H2
InChIKeyKKNMHLLBICKCIL-UHFFFAOYSA-N
XLogP2.74
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
CID 107111202
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
3-(2-amino-4-ethylphenoxy)pyridazine-4-carbonitrile
CID 80514825
3-(2-amino-5-methylphenoxy)pyridazine-4-carbonitrile
CID 80514539
3-(2,4-dichlorophenoxy)pyridazine-4-carbonitrile
CID 80510174
3-(2-amino-5-methoxyphenoxy)pyridazine-4-carbonitrile
CID 102702927
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
3-(4-amino-3-methylphenoxy)pyridazine-4-carbonitrile
CID 80514822
3-(3-hydroxy-2-methylphenoxy)pyridazine-4-carbonitrile
CID 80516417
3-(2,5-dichlorophenoxy)pyridazine-4-carbonitrile
CID 80510171
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
3-(2-chlorophenoxy)pyridazine-4-carbonitrile
CID 80510196

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile?
The IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile (CID 80514722) is 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile is N#Cc1ccnnc1Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile?
The InChIKey is KKNMHLLBICKCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O/c13-12(14,15)9-5-8(17)1-2-10(9)20-11-7(6-16)3-4-18-19-11/h1-5H,17H2.
What are the key properties of 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile?
3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile has a molecular weight of 280.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile is sourced from PubChem (CID 80514722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).