3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C16H15F3N4O — CID 56820174

IUPAC3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(O)c2ccccc2C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C16H15F3N4O/c1-9-10(2)22-23-15(12(9)7-20)21-8-14(24)11-5-3-4-6-13(11)16(17,18)19/h3-6,14,24H,8H2,1-2H3,(H,21,23)
InChIKeyQOHZMVNIOJILLD-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.13
Rot. Bonds4

About 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 56820174) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID56820174
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC(O)c2ccccc2C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C16H15F3N4O/c1-9-10(2)22-23-15(12(9)7-20)21-8-14(24)11-5-3-4-6-13(11)16(17,18)19/h3-6,14,24H,8H2,1-2H3,(H,21,23)
InChIKeyQOHZMVNIOJILLD-UHFFFAOYSA-N
XLogP3.13
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 56820174) is 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCC(O)c2ccccc2C(F)(F)F)c(C#N)c1C.
What is the InChIKey of 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is QOHZMVNIOJILLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-9-10(2)22-23-15(12(9)7-20)21-8-14(24)11-5-3-4-6-13(11)16(17,18)19/h3-6,14,24H,8H2,1-2H3,(H,21,23).
What are the key properties of 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 336.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 56820174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).