1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane

C21H34F4O2 — CID 58657989

IUPAC1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane
SMILESCOC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C21H34F4O2/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(24,25)27-18-12-11-17(26-2)19(22)20(18)23/h13-20H,3-12H2,1-2H3
InChIKeyFTTZTDLWVITTFB-UHFFFAOYSA-N
MW394.49 g/mol
LogP6.08
Rot. Bonds5

About 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane

1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane (PubChem CID 58657989) has the molecular formula C21H34F4O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane.

Molecular Properties

Compound Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane
PubChem CID58657989
Molecular FormulaC21H34F4O2
Molecular Weight394.49 g/mol
Exact Mass394.25
IUPAC Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane
SMILESCOC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C21H34F4O2/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(24,25)27-18-12-11-17(26-2)19(22)20(18)23/h13-20H,3-12H2,1-2H3
InChIKeyFTTZTDLWVITTFB-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane?
The IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane (CID 58657989) is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane.
What is the SMILES notation for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane?
The canonical SMILES for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane is COC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.
What is the InChIKey of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane?
The InChIKey is FTTZTDLWVITTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F4O2/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(24,25)27-18-12-11-17(26-2)19(22)20(18)23/h13-20H,3-12H2,1-2H3.
What are the key properties of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane?
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane has a molecular weight of 394.49 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane is sourced from PubChem (CID 58657989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).