2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen

C23H33F5O2 — CID 161263731

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.[H][H]
InChIInChI=1S/C23H31F5O2.H2/c1-2-3-4-5-15-6-11-21(29-14-15)16-7-9-17(10-8-16)23(27,28)30-18-12-19(24)22(26)20(25)13-18;/h12-13,15-17,21H,2-11,14H2,1H3;1H
InChIKeyVCXAAWDFVYEJRZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP7.50
Rot. Bonds8

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen (PubChem CID 161263731) has the molecular formula C23H33F5O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
PubChem CID161263731
Molecular FormulaC23H33F5O2
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.[H][H]
InChIInChI=1S/C23H31F5O2.H2/c1-2-3-4-5-15-6-11-21(29-14-15)16-7-9-17(10-8-16)23(27,28)30-18-12-19(24)22(26)20(25)13-18;/h12-13,15-17,21H,2-11,14H2,1H3;1H
InChIKeyVCXAAWDFVYEJRZ-UHFFFAOYSA-N
XLogP7.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane
CID 89280327
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[[4-(4-butylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[[4-(4-cyclopropylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 158351273
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 161089736
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]phenyl]cyclohexyl]-5-pentyloxane
CID 58077465
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
CID 90180201
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280423
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen (CID 161263731) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen is CCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.[H][H].
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen?
The InChIKey is VCXAAWDFVYEJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5O2.H2/c1-2-3-4-5-15-6-11-21(29-14-15)16-7-9-17(10-8-16)23(27,28)30-18-12-19(24)22(26)20(25)13-18;/h12-13,15-17,21H,2-11,14H2,1H3;1H.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen has a molecular weight of 436.51 g/mol, XLogP of 7.50, 8 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-pentyloxane;molecular hydrogen is sourced from PubChem (CID 161263731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).