4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane

C20H29F7O — CID 89326314

IUPAC4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane
SMILESFC1CC(OC(F)(F)C2CCC(C3CCCCC3)CC2F)CCC1C(F)(F)F
InChIInChI=1S/C20H29F7O/c21-17-10-13(12-4-2-1-3-5-12)6-8-16(17)20(26,27)28-14-7-9-15(18(22)11-14)19(23,24)25/h12-18H,1-11H2
InChIKeyYFVLGYQXFNJQTF-UHFFFAOYSA-N
MW418.44 g/mol
LogP7.00
Rot. Bonds4

About 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane

4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane (PubChem CID 89326314) has the molecular formula C20H29F7O and a molecular weight of 418.44 g/mol. Its IUPAC name is 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane.

Molecular Properties

Compound Name4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane
PubChem CID89326314
Molecular FormulaC20H29F7O
Molecular Weight418.44 g/mol
Exact Mass418.21
IUPAC Name4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane
SMILESFC1CC(OC(F)(F)C2CCC(C3CCCCC3)CC2F)CCC1C(F)(F)F
InChIInChI=1S/C20H29F7O/c21-17-10-13(12-4-2-1-3-5-12)6-8-16(17)20(26,27)28-14-7-9-15(18(22)11-14)19(23,24)25/h12-18H,1-11H2
InChIKeyYFVLGYQXFNJQTF-UHFFFAOYSA-N
XLogP7.00
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 ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane?
The IUPAC name of 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane (CID 89326314) is 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane.
What is the SMILES notation for 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane?
The canonical SMILES for 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane is FC1CC(OC(F)(F)C2CCC(C3CCCCC3)CC2F)CCC1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane?
The InChIKey is YFVLGYQXFNJQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F7O/c21-17-10-13(12-4-2-1-3-5-12)6-8-16(17)20(26,27)28-14-7-9-15(18(22)11-14)19(23,24)25/h12-18H,1-11H2.
What are the key properties of 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane?
4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane has a molecular weight of 418.44 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane is sourced from PubChem (CID 89326314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).