2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane

C31H49F7O — CID 159212553

IUPAC2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(C)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C31H49F7O/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-12-24(27(34)13-21)22-14-28(35)30(29(36)15-22)31(37,38)39-23-16-25(32)18(2)26(33)17-23/h18-30H,3-17H2,1-2H3
InChIKeyZJUNGKQEEREJRA-UHFFFAOYSA-N
MW570.72 g/mol
LogP9.91
Rot. Bonds9

About 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane

2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 159212553) has the molecular formula C31H49F7O and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID159212553
Molecular FormulaC31H49F7O
Molecular Weight570.72 g/mol
Exact Mass570.37
IUPAC Name2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(C)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C31H49F7O/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-12-24(27(34)13-21)22-14-28(35)30(29(36)15-22)31(37,38)39-23-16-25(32)18(2)26(33)17-23/h18-30H,3-17H2,1-2H3
InChIKeyZJUNGKQEEREJRA-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane with MolForge

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Related Compounds

2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118191105
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
CID 140706991
5-(4-cyclohexyl-2-fluorocyclohexyl)-2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluorocyclohexane
CID 89323801
2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143114577
4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile
CID 89323802
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143266127
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane (CID 159212553) is 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane is CCCCCC1CCC(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(C)C(F)C4)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is ZJUNGKQEEREJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F7O/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-12-24(27(34)13-21)22-14-28(35)30(29(36)15-22)31(37,38)39-23-16-25(32)18(2)26(33)17-23/h18-30H,3-17H2,1-2H3.
What are the key properties of 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane?
2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 570.72 g/mol, XLogP of 9.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 159212553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).