2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane

C21H27F5O2 — CID 10476422

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C21H27F5O2/c1-2-3-13-4-9-19(27-12-13)14-5-7-15(8-6-14)21(25,26)28-16-10-17(22)20(24)18(23)11-16/h10-11,13-15,19H,2-9,12H2,1H3
InChIKeyGHZSVNSWBGRMRF-UHFFFAOYSA-N
MW406.44 g/mol
LogP6.48
Rot. Bonds6

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane (PubChem CID 10476422) has the molecular formula C21H27F5O2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane
PubChem CID10476422
Molecular FormulaC21H27F5O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C21H27F5O2/c1-2-3-13-4-9-19(27-12-13)14-5-7-15(8-6-14)21(25,26)28-16-10-17(22)20(24)18(23)11-16/h10-11,13-15,19H,2-9,12H2,1H3
InChIKeyGHZSVNSWBGRMRF-UHFFFAOYSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane (CID 10476422) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane?
The InChIKey is GHZSVNSWBGRMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5O2/c1-2-3-13-4-9-19(27-12-13)14-5-7-15(8-6-14)21(25,26)28-16-10-17(22)20(24)18(23)11-16/h10-11,13-15,19H,2-9,12H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane has a molecular weight of 406.44 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 10476422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).