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

C21H30F2O — CID 21337869

IUPAC5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane
SMILESCc1ccc(C2CCC(CCC3CCC(C)CC3)OC2)c(F)c1F
InChIInChI=1S/C21H30F2O/c1-14-3-6-16(7-4-14)8-10-18-11-9-17(13-24-18)19-12-5-15(2)20(22)21(19)23/h5,12,14,16-18H,3-4,6-11,13H2,1-2H3
InChIKeyKYBVTZVDVUEQHT-UHFFFAOYSA-N
MW336.47 g/mol
LogP6.14
Rot. Bonds4

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

5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane (PubChem CID 21337869) has the molecular formula C21H30F2O and a molecular weight of 336.47 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane
PubChem CID21337869
Molecular FormulaC21H30F2O
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane
SMILESCc1ccc(C2CCC(CCC3CCC(C)CC3)OC2)c(F)c1F
InChIInChI=1S/C21H30F2O/c1-14-3-6-16(7-4-14)8-10-18-11-9-17(13-24-18)19-12-5-15(2)20(22)21(19)23/h5,12,14,16-18H,3-4,6-11,13H2,1-2H3
InChIKeyKYBVTZVDVUEQHT-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-methylcyclohexyl)ethyl]-5-(4-methylphenyl)oxane
CID 143210170
5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 67968714
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
ethane;ethene;4-[6-[2-(4-methylcyclohexyl)ethyl]oxan-3-yl]phenol
CID 143210065
3-(2,3-difluoro-4-methylphenyl)-6-(4-methylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118583442
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
5-(2,3-difluoro-4-methylphenyl)-2-(4-methylphenyl)oxane
CID 21337873
(2S)-2-(2,3-difluoro-4-methylphenyl)-5-methyloxane
CID 118188483
5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine
CID 67968718
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]benzene;2,3-difluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 159331661

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane?
The IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane (CID 21337869) is 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane.
What is the SMILES notation for 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane?
The canonical SMILES for 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane is Cc1ccc(C2CCC(CCC3CCC(C)CC3)OC2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane?
The InChIKey is KYBVTZVDVUEQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O/c1-14-3-6-16(7-4-14)8-10-18-11-9-17(13-24-18)19-12-5-15(2)20(22)21(19)23/h5,12,14,16-18H,3-4,6-11,13H2,1-2H3.
What are the key properties of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane?
5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane has a molecular weight of 336.47 g/mol, XLogP of 6.14, 4 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-[2-(4-methylcyclohexyl)ethyl]oxane is sourced from PubChem (CID 21337869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).