5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane

C19H29F5O — CID 71162027

IUPAC5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
SMILESFC1CCC(OC(F)(F)C2C(F)CC(C3CCCCC3)CC2F)CC1
InChIInChI=1S/C19H29F5O/c20-14-6-8-15(9-7-14)25-19(23,24)18-16(21)10-13(11-17(18)22)12-4-2-1-3-5-12/h12-18H,1-11H2
InChIKeyJCAUSZZTPIASEW-UHFFFAOYSA-N
MW368.43 g/mol
LogP6.16
Rot. Bonds4

About 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane

5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane (PubChem CID 71162027) has the molecular formula C19H29F5O and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane.

Molecular Properties

Compound Name5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
PubChem CID71162027
Molecular FormulaC19H29F5O
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Name5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
SMILESFC1CCC(OC(F)(F)C2C(F)CC(C3CCCCC3)CC2F)CC1
InChIInChI=1S/C19H29F5O/c20-14-6-8-15(9-7-14)25-19(23,24)18-16(21)10-13(11-17(18)22)12-4-2-1-3-5-12/h12-18H,1-11H2
InChIKeyJCAUSZZTPIASEW-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
The IUPAC name of 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane (CID 71162027) is 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane.
What is the SMILES notation for 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
The canonical SMILES for 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane is FC1CCC(OC(F)(F)C2C(F)CC(C3CCCCC3)CC2F)CC1.
What is the InChIKey of 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
The InChIKey is JCAUSZZTPIASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F5O/c20-14-6-8-15(9-7-14)25-19(23,24)18-16(21)10-13(11-17(18)22)12-4-2-1-3-5-12/h12-18H,1-11H2.
What are the key properties of 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane?
5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane has a molecular weight of 368.43 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[difluoro-(4-fluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane is sourced from PubChem (CID 71162027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).