6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran

C13H18F2O — CID 155223354

IUPAC6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran
SMILESCC1=CC(CC2=CCC(F)(F)CC2)OCC1
InChIInChI=1S/C13H18F2O/c1-10-4-7-16-12(8-10)9-11-2-5-13(14,15)6-3-11/h2,8,12H,3-7,9H2,1H3
InChIKeyCLGWXRLQPQMPGQ-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.86
Rot. Bonds2

About 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran

6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran (PubChem CID 155223354) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran
PubChem CID155223354
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran
SMILESCC1=CC(CC2=CCC(F)(F)CC2)OCC1
InChIInChI=1S/C13H18F2O/c1-10-4-7-16-12(8-10)9-11-2-5-13(14,15)6-3-11/h2,8,12H,3-7,9H2,1H3
InChIKeyCLGWXRLQPQMPGQ-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran (CID 155223354) is 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran is CC1=CC(CC2=CCC(F)(F)CC2)OCC1.
What is the InChIKey of 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran?
The InChIKey is CLGWXRLQPQMPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-10-4-7-16-12(8-10)9-11-2-5-13(14,15)6-3-11/h2,8,12H,3-7,9H2,1H3.
What are the key properties of 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran?
6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran has a molecular weight of 228.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluorocyclohexen-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 155223354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).