1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene

C21H27F3O — CID 122578043

IUPAC1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene
SMILESCCC1C=CC(C2CCC(C(F)(F)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H27F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)21(23,24)25-20-13-11-19(22)12-14-20/h3,5,11-18H,2,4,6-10H2,1H3
InChIKeyKMIZIDZPORTVBQ-UHFFFAOYSA-N
MW352.44 g/mol
LogP6.60
Rot. Bonds5

About 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene

1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene (PubChem CID 122578043) has the molecular formula C21H27F3O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene
PubChem CID122578043
Molecular FormulaC21H27F3O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene
SMILESCCC1C=CC(C2CCC(C(F)(F)Oc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H27F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)21(23,24)25-20-13-11-19(22)12-14-20/h3,5,11-18H,2,4,6-10H2,1H3
InChIKeyKMIZIDZPORTVBQ-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine
CID 122578226
5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 122578222
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
1-[4-[(E)-2-[4-[difluoro-(4-fluorophenoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]-4-ethylbenzene
CID 122502038
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene
CID 20596725
1-[difluoro-[4-[(E)-2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502151
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-methylbenzene
CID 20705614
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
1-[4-(4-methylcyclohex-2-en-1-yl)cyclohexyl]-4-(trifluoromethoxy)benzene
CID 162570074
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
1-ethoxy-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-2,3-difluorobenzene
CID 21353205

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene?
The IUPAC name of 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene (CID 122578043) is 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene.
What is the SMILES notation for 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene?
The canonical SMILES for 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene is CCC1C=CC(C2CCC(C(F)(F)Oc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene?
The InChIKey is KMIZIDZPORTVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)21(23,24)25-20-13-11-19(22)12-14-20/h3,5,11-18H,2,4,6-10H2,1H3.
What are the key properties of 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene?
1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene has a molecular weight of 352.44 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene is sourced from PubChem (CID 122578043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).