4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine

C18H21F2N — CID 162587626

IUPAC4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine
SMILESCN1C=CC(=C2C=CC=CC2)C=C1C1CCCC(F)(F)C1
InChIInChI=1S/C18H21F2N/c1-21-11-9-15(14-6-3-2-4-7-14)12-17(21)16-8-5-10-18(19,20)13-16/h2-4,6,9,11-12,16H,5,7-8,10,13H2,1H3
InChIKeyKDCDMRYMPIRYOG-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.97
Rot. Bonds1

About 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine

4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine (PubChem CID 162587626) has the molecular formula C18H21F2N and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine
PubChem CID162587626
Molecular FormulaC18H21F2N
Molecular Weight289.37 g/mol
Exact Mass289.16
IUPAC Name4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine
SMILESCN1C=CC(=C2C=CC=CC2)C=C1C1CCCC(F)(F)C1
InChIInChI=1S/C18H21F2N/c1-21-11-9-15(14-6-3-2-4-7-14)12-17(21)16-8-5-10-18(19,20)13-16/h2-4,6,9,11-12,16H,5,7-8,10,13H2,1H3
InChIKeyKDCDMRYMPIRYOG-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine?
The IUPAC name of 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine (CID 162587626) is 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine is CN1C=CC(=C2C=CC=CC2)C=C1C1CCCC(F)(F)C1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine?
The InChIKey is KDCDMRYMPIRYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N/c1-21-11-9-15(14-6-3-2-4-7-14)12-17(21)16-8-5-10-18(19,20)13-16/h2-4,6,9,11-12,16H,5,7-8,10,13H2,1H3.
What are the key properties of 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine?
4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine has a molecular weight of 289.37 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine is sourced from PubChem (CID 162587626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).