2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane

C20H29F7O — CID 20810918

IUPAC2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C20H29F7O/c1-10-2-4-11(5-3-10)12-6-14(21)18(15(22)7-12)20(26,27)28-13-8-16(23)19(25)17(24)9-13/h10-19H,2-9H2,1H3
InChIKeyBXJQMAWITULTPC-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.30
Rot. Bonds4

About 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane

2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane (PubChem CID 20810918) has the molecular formula C20H29F7O and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
PubChem CID20810918
Molecular FormulaC20H29F7O
Molecular Weight418.44 g/mol
Exact Mass418.21
IUPAC Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C20H29F7O/c1-10-2-4-11(5-3-10)12-6-14(21)18(15(22)7-12)20(26,27)28-13-8-16(23)19(25)17(24)9-13/h10-19H,2-9H2,1H3
InChIKeyBXJQMAWITULTPC-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane (CID 20810918) is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The InChIKey is BXJQMAWITULTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F7O/c1-10-2-4-11(5-3-10)12-6-14(21)18(15(22)7-12)20(26,27)28-13-8-16(23)19(25)17(24)9-13/h10-19H,2-9H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane has a molecular weight of 418.44 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 20810918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).