5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane

C53H64F10O2 — CID 91353962

IUPAC5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane
SMILESCC1CCC(C)CC1.Cc1cc(OC(F)(F)c2c(F)cc(CC3CCC(C)CC3)cc2F)cc(F)c1C.Cc1cc(OC(F)(F)c2c(F)cc(CC3CCCCC3)cc2F)cc(F)c1C
InChIInChI=1S/C23H25F5O.C22H23F5O.C8H16/c1-13-4-6-16(7-5-13)9-17-10-20(25)22(21(26)11-17)23(27,28)29-18-8-14(2)15(3)19(24)12-18;1-13-8-17(12-18(23)14(13)2)28-22(26,27)21-19(24)10-16(11-20(21)25)9-15-6-4-3-5-7-15;1-7-3-5-8(2)6-4-7/h8,10-13,16H,4-7,9H2,1-3H3;8,10-12,15H,3-7,9H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyIXMLQWNHDVLMNO-UHFFFAOYSA-N
MW923.07 g/mol
LogP17.02
Rot. Bonds10

About 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane

5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane (PubChem CID 91353962) has the molecular formula C53H64F10O2 and a molecular weight of 923.07 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane
PubChem CID91353962
Molecular FormulaC53H64F10O2
Molecular Weight923.07 g/mol
Exact Mass922.47
IUPAC Name5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane
SMILESCC1CCC(C)CC1.Cc1cc(OC(F)(F)c2c(F)cc(CC3CCC(C)CC3)cc2F)cc(F)c1C.Cc1cc(OC(F)(F)c2c(F)cc(CC3CCCCC3)cc2F)cc(F)c1C
InChIInChI=1S/C23H25F5O.C22H23F5O.C8H16/c1-13-4-6-16(7-5-13)9-17-10-20(25)22(21(26)11-17)23(27,28)29-18-8-14(2)15(3)19(24)12-18;1-13-8-17(12-18(23)14(13)2)28-22(26,27)21-19(24)10-16(11-20(21)25)9-15-6-4-3-5-7-15;1-7-3-5-8(2)6-4-7/h8,10-13,16H,4-7,9H2,1-3H3;8,10-12,15H,3-7,9H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyIXMLQWNHDVLMNO-UHFFFAOYSA-N
XLogP17.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.07
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane?
The IUPAC name of 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane (CID 91353962) is 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane.
What is the SMILES notation for 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane?
The canonical SMILES for 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane is CC1CCC(C)CC1.Cc1cc(OC(F)(F)c2c(F)cc(CC3CCC(C)CC3)cc2F)cc(F)c1C.Cc1cc(OC(F)(F)c2c(F)cc(CC3CCCCC3)cc2F)cc(F)c1C.
What is the InChIKey of 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane?
The InChIKey is IXMLQWNHDVLMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O.C22H23F5O.C8H16/c1-13-4-6-16(7-5-13)9-17-10-20(25)22(21(26)11-17)23(27,28)29-18-8-14(2)15(3)19(24)12-18;1-13-8-17(12-18(23)14(13)2)28-22(26,27)21-19(24)10-16(11-20(21)25)9-15-6-4-3-5-7-15;1-7-3-5-8(2)6-4-7/h8,10-13,16H,4-7,9H2,1-3H3;8,10-12,15H,3-7,9H2,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane?
5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane has a molecular weight of 923.07 g/mol, XLogP of 17.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluorobenzene;2-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene;1,4-dimethylcyclohexane is sourced from PubChem (CID 91353962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).