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

C21H29F9O2 — CID 58151027

IUPAC2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(OC(F)(F)F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C21H29F9O2/c1-10-2-4-11(5-3-10)12-6-14(22)18(15(23)7-12)20(26,27)31-13-8-16(24)19(17(25)9-13)32-21(28,29)30/h10-19H,2-9H2,1H3
InChIKeyMAWDVARENUMIHQ-UHFFFAOYSA-N
MW484.44 g/mol
LogP6.87
Rot. Bonds5

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

2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane (PubChem CID 58151027) has the molecular formula C21H29F9O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
PubChem CID58151027
Molecular FormulaC21H29F9O2
Molecular Weight484.44 g/mol
Exact Mass484.20
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(OC(F)(F)F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C21H29F9O2/c1-10-2-4-11(5-3-10)12-6-14(22)18(15(23)7-12)20(26,27)31-13-8-16(24)19(17(25)9-13)32-21(28,29)30/h10-19H,2-9H2,1H3
InChIKeyMAWDVARENUMIHQ-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane (CID 58151027) is 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(OC(F)(F)F)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The InChIKey is MAWDVARENUMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F9O2/c1-10-2-4-11(5-3-10)12-6-14(22)18(15(23)7-12)20(26,27)31-13-8-16(24)19(17(25)9-13)32-21(28,29)30/h10-19H,2-9H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane has a molecular weight of 484.44 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 58151027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).