5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile

C16H15F3N4 — CID 133347707

IUPAC5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile
SMILESCc1nnc(Nc2cccc(CCC(F)(F)F)c2)c(C#N)c1C
InChIInChI=1S/C16H15F3N4/c1-10-11(2)22-23-15(14(10)9-20)21-13-5-3-4-12(8-13)6-7-16(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,21,23)
InChIKeyOSKBVHFZKQEMCL-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.20
Rot. Bonds4

About 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile

5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile (PubChem CID 133347707) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile
PubChem CID133347707
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile
SMILESCc1nnc(Nc2cccc(CCC(F)(F)F)c2)c(C#N)c1C
InChIInChI=1S/C16H15F3N4/c1-10-11(2)22-23-15(14(10)9-20)21-13-5-3-4-12(8-13)6-7-16(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,21,23)
InChIKeyOSKBVHFZKQEMCL-UHFFFAOYSA-N
XLogP4.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 31535423
3-[3-(ethoxymethyl)anilino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133285431
5,6-dimethyl-3-[4-(trifluoromethyl)anilino]pyridazine-4-carbonitrile
CID 61096636
5,6-dimethyl-3-(naphthalen-2-ylamino)pyridazine-4-carbonitrile
CID 60731996
3-(3,5-dichloroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096638
3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 107574599
3-(2,3-difluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097247
3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 78942067
5,6-dimethyl-3-[(5-methyl-3-pyridinyl)amino]pyridazine-4-carbonitrile
CID 107585528
3-(2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097029
5,6-dimethyl-3-(quinolin-3-ylamino)pyridazine-4-carbonitrile
CID 62783443
3-[(3-methoxyphenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535514

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile (CID 133347707) is 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile is Cc1nnc(Nc2cccc(CCC(F)(F)F)c2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile?
The InChIKey is OSKBVHFZKQEMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-10-11(2)22-23-15(14(10)9-20)21-13-5-3-4-12(8-13)6-7-16(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,21,23).
What are the key properties of 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile has a molecular weight of 320.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[3-(3,3,3-trifluoropropyl)anilino]pyridazine-4-carbonitrile is sourced from PubChem (CID 133347707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).