5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane

C19H26F2O — CID 21337871

IUPAC5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane
SMILESCc1ccc(C2CCC(C3CCC(C)CC3)OC2)c(F)c1F
InChIInChI=1S/C19H26F2O/c1-12-3-6-14(7-4-12)17-10-8-15(11-22-17)16-9-5-13(2)18(20)19(16)21/h5,9,12,14-15,17H,3-4,6-8,10-11H2,1-2H3
InChIKeyKCVNGFACCWFKBU-UHFFFAOYSA-N
MW308.41 g/mol
LogP5.36
Rot. Bonds2

About 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane

5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane (PubChem CID 21337871) has the molecular formula C19H26F2O and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane
PubChem CID21337871
Molecular FormulaC19H26F2O
Molecular Weight308.41 g/mol
Exact Mass308.20
IUPAC Name5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane
SMILESCc1ccc(C2CCC(C3CCC(C)CC3)OC2)c(F)c1F
InChIInChI=1S/C19H26F2O/c1-12-3-6-14(7-4-12)17-10-8-15(11-22-17)16-9-5-13(2)18(20)19(16)21/h5,9,12,14-15,17H,3-4,6-8,10-11H2,1-2H3
InChIKeyKCVNGFACCWFKBU-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane?
The IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane (CID 21337871) is 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane.
What is the SMILES notation for 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane?
The canonical SMILES for 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane is Cc1ccc(C2CCC(C3CCC(C)CC3)OC2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane?
The InChIKey is KCVNGFACCWFKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O/c1-12-3-6-14(7-4-12)17-10-8-15(11-22-17)16-9-5-13(2)18(20)19(16)21/h5,9,12,14-15,17H,3-4,6-8,10-11H2,1-2H3.
What are the key properties of 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane?
5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane has a molecular weight of 308.41 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methylphenyl)-2-(4-methylcyclohexyl)oxane is sourced from PubChem (CID 21337871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).