2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane

C19H24F2O — CID 54218473

IUPAC2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane
SMILESCC1=CCC(c2ccc(C3CCC(C)C(F)(F)O3)cc2)CC1
InChIInChI=1S/C19H24F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h3,8-11,14-15,18H,4-7,12H2,1-2H3
InChIKeyQAVGUSHDBPHOAN-UHFFFAOYSA-N
MW306.40 g/mol
LogP5.98
Rot. Bonds2

About 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane

2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane (PubChem CID 54218473) has the molecular formula C19H24F2O and a molecular weight of 306.40 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane
PubChem CID54218473
Molecular FormulaC19H24F2O
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane
SMILESCC1=CCC(c2ccc(C3CCC(C)C(F)(F)O3)cc2)CC1
InChIInChI=1S/C19H24F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h3,8-11,14-15,18H,4-7,12H2,1-2H3
InChIKeyQAVGUSHDBPHOAN-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.40
LogP ≤ 55.98
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 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane?
The IUPAC name of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane (CID 54218473) is 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane.
What is the SMILES notation for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane?
The canonical SMILES for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane is CC1=CCC(c2ccc(C3CCC(C)C(F)(F)O3)cc2)CC1.
What is the InChIKey of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane?
The InChIKey is QAVGUSHDBPHOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h3,8-11,14-15,18H,4-7,12H2,1-2H3.
What are the key properties of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane?
2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane has a molecular weight of 306.40 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)phenyl]oxane is sourced from PubChem (CID 54218473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).