1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane

C35H56F4O2 — CID 142810008

IUPAC1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane
SMILESCC.CC.CC1CCC(Cc2cccc(F)c2F)CC1.COC.COC1(Cc2cc(F)cc(F)c2)CCC(C)CC1
InChIInChI=1S/C15H20F2O.C14H18F2.C2H6O.2C2H6/c1-11-3-5-15(18-2,6-4-11)10-12-7-13(16)9-14(17)8-12;1-10-5-7-11(8-6-10)9-12-3-2-4-13(15)14(12)16;1-3-2;2*1-2/h7-9,11H,3-6,10H2,1-2H3;2-4,10-11H,5-9H2,1H3;1-2H3;2*1-2H3
InChIKeyIAZOMEPNDFCRDT-UHFFFAOYSA-N
MW584.82 g/mol
LogP10.75
Rot. Bonds5

About 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane

1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane (PubChem CID 142810008) has the molecular formula C35H56F4O2 and a molecular weight of 584.82 g/mol. Its IUPAC name is 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane.

Molecular Properties

Compound Name1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane
PubChem CID142810008
Molecular FormulaC35H56F4O2
Molecular Weight584.82 g/mol
Exact Mass584.42
IUPAC Name1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane
SMILESCC.CC.CC1CCC(Cc2cccc(F)c2F)CC1.COC.COC1(Cc2cc(F)cc(F)c2)CCC(C)CC1
InChIInChI=1S/C15H20F2O.C14H18F2.C2H6O.2C2H6/c1-11-3-5-15(18-2,6-4-11)10-12-7-13(16)9-14(17)8-12;1-10-5-7-11(8-6-10)9-12-3-2-4-13(15)14(12)16;1-3-2;2*1-2/h7-9,11H,3-6,10H2,1-2H3;2-4,10-11H,5-9H2,1H3;1-2H3;2*1-2H3
InChIKeyIAZOMEPNDFCRDT-UHFFFAOYSA-N
XLogP10.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane?
The IUPAC name of 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane (CID 142810008) is 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane.
What is the SMILES notation for 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane?
The canonical SMILES for 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane is CC.CC.CC1CCC(Cc2cccc(F)c2F)CC1.COC.COC1(Cc2cc(F)cc(F)c2)CCC(C)CC1.
What is the InChIKey of 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane?
The InChIKey is IAZOMEPNDFCRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O.C14H18F2.C2H6O.2C2H6/c1-11-3-5-15(18-2,6-4-11)10-12-7-13(16)9-14(17)8-12;1-10-5-7-11(8-6-10)9-12-3-2-4-13(15)14(12)16;1-3-2;2*1-2/h7-9,11H,3-6,10H2,1-2H3;2-4,10-11H,5-9H2,1H3;1-2H3;2*1-2H3.
What are the key properties of 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane?
1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane has a molecular weight of 584.82 g/mol, XLogP of 10.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[(1-methoxy-4-methylcyclohexyl)methyl]benzene;1,2-difluoro-3-[(4-methylcyclohexyl)methyl]benzene;ethane;methoxymethane is sourced from PubChem (CID 142810008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).