3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile

C16H15F3N2O2 — CID 154639778

IUPAC3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
SMILESCOC1(c2cc(C(F)(F)F)ccn2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C16H15F3N2O2/c1-14(2)9-15(23-3,7-10(8-20)13(14)22)12-6-11(4-5-21-12)16(17,18)19/h4-7H,9H2,1-3H3
InChIKeyOMTSGTHAVMLDPE-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.39
Rot. Bonds2

About 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile

3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile (PubChem CID 154639778) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
PubChem CID154639778
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
SMILESCOC1(c2cc(C(F)(F)F)ccn2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C16H15F3N2O2/c1-14(2)9-15(23-3,7-10(8-20)13(14)22)12-6-11(4-5-21-12)16(17,18)19/h4-7H,9H2,1-3H3
InChIKeyOMTSGTHAVMLDPE-UHFFFAOYSA-N
XLogP3.39
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
CID 150859327
3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 147542291
(3S)-3-methoxy-5,5-dimethyl-6-oxo-3-(3-propyl-2-pyridinyl)cyclohexene-1-carbonitrile
CID 155227146
2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 169023889
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024107
8,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441959
(5S)-2-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023938
3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
CID 162442238
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024142
1-(4-methoxy-4-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 154783927
3-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]cyclobutan-1-ol
CID 10014108

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
The IUPAC name of 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile (CID 154639778) is 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
The canonical SMILES for 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile is COC1(c2cc(C(F)(F)F)ccn2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
The InChIKey is OMTSGTHAVMLDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-14(2)9-15(23-3,7-10(8-20)13(14)22)12-6-11(4-5-21-12)16(17,18)19/h4-7H,9H2,1-3H3.
What are the key properties of 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile has a molecular weight of 324.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,5-dimethyl-6-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile is sourced from PubChem (CID 154639778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).