[4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate

C21H32F4O3 — CID 122549571

IUPAC[4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCOC1CCC(C2CCC(OC(=O)C3CCC(C)CC3)C(F)C2F)C(F)C1F
InChIInChI=1S/C21H32F4O3/c1-11-3-5-12(6-4-11)21(26)28-16-10-8-14(18(23)20(16)25)13-7-9-15(27-2)19(24)17(13)22/h11-20H,3-10H2,1-2H3
InChIKeyOYEHEIWNCYKMPA-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.91
Rot. Bonds4

About [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate

[4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 122549571) has the molecular formula C21H32F4O3 and a molecular weight of 408.48 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate
PubChem CID122549571
Molecular FormulaC21H32F4O3
Molecular Weight408.48 g/mol
Exact Mass408.23
IUPAC Name[4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCOC1CCC(C2CCC(OC(=O)C3CCC(C)CC3)C(F)C2F)C(F)C1F
InChIInChI=1S/C21H32F4O3/c1-11-3-5-12(6-4-11)21(26)28-16-10-8-14(18(23)20(16)25)13-7-9-15(27-2)19(24)17(13)22/h11-20H,3-10H2,1-2H3
InChIKeyOYEHEIWNCYKMPA-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate (CID 122549571) is [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate is COC1CCC(C2CCC(OC(=O)C3CCC(C)CC3)C(F)C2F)C(F)C1F.
What is the InChIKey of [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is OYEHEIWNCYKMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F4O3/c1-11-3-5-12(6-4-11)21(26)28-16-10-8-14(18(23)20(16)25)13-7-9-15(27-2)19(24)17(13)22/h11-20H,3-10H2,1-2H3.
What are the key properties of [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate?
[4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-methoxycyclohexyl)-2,3-difluorocyclohexyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 122549571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).