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

C16H15F3N2O2 — CID 150859327

IUPAC3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
SMILESCOC1(c2ccc(C(F)(F)F)cn2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C16H15F3N2O2/c1-14(2)9-15(23-3,6-10(7-20)13(14)22)12-5-4-11(8-21-12)16(17,18)19/h4-6,8H,9H2,1-3H3
InChIKeyKRRFXGOVYKUKQO-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.39
Rot. Bonds2

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

3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile (PubChem CID 150859327) 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-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
PubChem CID150859327
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile
SMILESCOC1(c2ccc(C(F)(F)F)cn2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C16H15F3N2O2/c1-14(2)9-15(23-3,6-10(7-20)13(14)22)12-5-4-11(8-21-12)16(17,18)19/h4-6,8H,9H2,1-3H3
InChIKeyKRRFXGOVYKUKQO-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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
The IUPAC name of 3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile (CID 150859327) is 3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
The canonical SMILES for 3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile is COC1(c2ccc(C(F)(F)F)cn2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
The InChIKey is KRRFXGOVYKUKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-14(2)9-15(23-3,6-10(7-20)13(14)22)12-5-4-11(8-21-12)16(17,18)19/h4-6,8H,9H2,1-3H3.
What are the key properties of 3-methoxy-5,5-dimethyl-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile?
3-methoxy-5,5-dimethyl-6-oxo-3-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]cyclohexene-1-carbonitrile is sourced from PubChem (CID 150859327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).