1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane

C26H39F5O2 — CID 159053657

IUPAC1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane
SMILESCCCCCOC1CCC(CCF)CC1.Fc1cc(C2CCC(F)CC2)ccc1OC(F)F
InChIInChI=1S/C13H14F4O.C13H25FO/c14-10-4-1-8(2-5-10)9-3-6-12(11(15)7-9)18-13(16)17;1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h3,6-8,10,13H,1-2,4-5H2;12-13H,2-11H2,1H3
InChIKeyJXOZOQYUPZBTHS-UHFFFAOYSA-N
MW478.59 g/mol
LogP8.53
Rot. Bonds10

About 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane

1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane (PubChem CID 159053657) has the molecular formula C26H39F5O2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane
PubChem CID159053657
Molecular FormulaC26H39F5O2
Molecular Weight478.59 g/mol
Exact Mass478.29
IUPAC Name1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane
SMILESCCCCCOC1CCC(CCF)CC1.Fc1cc(C2CCC(F)CC2)ccc1OC(F)F
InChIInChI=1S/C13H14F4O.C13H25FO/c14-10-4-1-8(2-5-10)9-3-6-12(11(15)7-9)18-13(16)17;1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h3,6-8,10,13H,1-2,4-5H2;12-13H,2-11H2,1H3
InChIKeyJXOZOQYUPZBTHS-UHFFFAOYSA-N
XLogP8.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
1-(2-fluoroethyl)-4-propoxycyclohexane;2-fluoro-4-[4-(4-fluorocyclohexyl)cyclohexyl]-1-methoxybenzene;hydrofluoride
CID 158026848
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate
CID 159915698
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
1-(difluoromethoxy)-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 160926873
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
CID 175685161
2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
CID 58141552
1-(difluoromethoxy)-2-fluoro-4-[2-fluoro-4-(4-fluorocyclohexyl)phenyl]benzene
CID 18344091
2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864996

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane?
The IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane (CID 159053657) is 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane.
What is the SMILES notation for 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane?
The canonical SMILES for 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane is CCCCCOC1CCC(CCF)CC1.Fc1cc(C2CCC(F)CC2)ccc1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane?
The InChIKey is JXOZOQYUPZBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O.C13H25FO/c14-10-4-1-8(2-5-10)9-3-6-12(11(15)7-9)18-13(16)17;1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h3,6-8,10,13H,1-2,4-5H2;12-13H,2-11H2,1H3.
What are the key properties of 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane?
1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane has a molecular weight of 478.59 g/mol, XLogP of 8.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane is sourced from PubChem (CID 159053657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).