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

C22H29F5O2 — CID 58051776

IUPAC5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H29F5O2/c1-2-3-4-14-5-10-20(28-13-14)15-6-8-16(9-7-15)22(26,27)29-17-11-18(23)21(25)19(24)12-17/h11-12,14-16,20H,2-10,13H2,1H3
InChIKeyWOCIPHNEOCGYTC-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.87
Rot. Bonds7

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

5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane (PubChem CID 58051776) has the molecular formula C22H29F5O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane
PubChem CID58051776
Molecular FormulaC22H29F5O2
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC Name5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H29F5O2/c1-2-3-4-14-5-10-20(28-13-14)15-6-8-16(9-7-15)22(26,27)29-17-11-18(23)21(25)19(24)12-17/h11-12,14-16,20H,2-10,13H2,1H3
InChIKeyWOCIPHNEOCGYTC-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.87
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 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane?
The IUPAC name of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane (CID 58051776) is 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane.
What is the SMILES notation for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane?
The canonical SMILES for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane is CCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane?
The InChIKey is WOCIPHNEOCGYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5O2/c1-2-3-4-14-5-10-20(28-13-14)15-6-8-16(9-7-15)22(26,27)29-17-11-18(23)21(25)19(24)12-17/h11-12,14-16,20H,2-10,13H2,1H3.
What are the key properties of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane?
5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane has a molecular weight of 420.46 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]oxane is sourced from PubChem (CID 58051776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).