5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C26H35F5O — CID 134437843

IUPAC5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)C1
InChIInChI=1S/C26H35F5O/c1-2-16-3-4-20(13-16)19-7-5-17(6-8-19)18-9-11-21(12-10-18)26(30,31)32-22-14-23(27)25(29)24(28)15-22/h14-21H,2-13H2,1H3
InChIKeyOMFWOSZOONZWQV-UHFFFAOYSA-N
MW458.56 g/mol
LogP8.51
Rot. Bonds6

About 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 134437843) has the molecular formula C26H35F5O and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID134437843
Molecular FormulaC26H35F5O
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)C1
InChIInChI=1S/C26H35F5O/c1-2-16-3-4-20(13-16)19-7-5-17(6-8-19)18-9-11-21(12-10-18)26(30,31)32-22-14-23(27)25(29)24(28)15-22/h14-21H,2-13H2,1H3
InChIKeyOMFWOSZOONZWQV-UHFFFAOYSA-N
XLogP8.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

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-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
CID 142146438
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
CID 158145820
5-[cyclohexyl(difluoro)methoxy]-1,2,3-trifluorobenzene
CID 126565052
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 134437843) is 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene is CCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)C1.
What is the InChIKey of 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is OMFWOSZOONZWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F5O/c1-2-16-3-4-20(13-16)19-7-5-17(6-8-19)18-9-11-21(12-10-18)26(30,31)32-22-14-23(27)25(29)24(28)15-22/h14-21H,2-13H2,1H3.
What are the key properties of 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 458.56 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 134437843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).