6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile

C20H15F3N2O2 — CID 89463536

IUPAC6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cccc(C=C3CCC(=O)CC3)c2)ccc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)17-8-9-19(25-18(17)12-24)27-16-3-1-2-14(11-16)10-13-4-6-15(26)7-5-13/h1-3,8-11H,4-7H2
InChIKeyPOHAJTBEYAWIPZ-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.29
Rot. Bonds3

About 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile

6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 89463536) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID89463536
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc(Oc2cccc(C=C3CCC(=O)CC3)c2)ccc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)17-8-9-19(25-18(17)12-24)27-16-3-1-2-14(11-16)10-13-4-6-15(26)7-5-13/h1-3,8-11H,4-7H2
InChIKeyPOHAJTBEYAWIPZ-UHFFFAOYSA-N
XLogP5.29
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 89463536) is 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nc(Oc2cccc(C=C3CCC(=O)CC3)c2)ccc1C(F)(F)F.
What is the InChIKey of 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is POHAJTBEYAWIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c21-20(22,23)17-8-9-19(25-18(17)12-24)27-16-3-1-2-14(11-16)10-13-4-6-15(26)7-5-13/h1-3,8-11H,4-7H2.
What are the key properties of 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile?
6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 372.35 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-oxocyclohexylidene)methyl]phenoxy]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 89463536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).