1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene

C25H37F3O — CID 18659075

IUPAC1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H37F3O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)29-25(27)28/h15-21,25H,2-14H2,1H3
InChIKeyPDQUHDBLKDYNEJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP8.48
Rot. Bonds9

About 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene

1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene (PubChem CID 18659075) has the molecular formula C25H37F3O and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
PubChem CID18659075
Molecular FormulaC25H37F3O
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(OC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H37F3O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)29-25(27)28/h15-21,25H,2-14H2,1H3
InChIKeyPDQUHDBLKDYNEJ-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate
CID 159915698
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 70229872
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane
CID 159053657
2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383660
4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 139947282
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
CID 22080156
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene (CID 18659075) is 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene is CCCCCCC1CCC(C2CCC(c3ccc(OC(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
The InChIKey is PDQUHDBLKDYNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(23(26)17-22)29-25(27)28/h15-21,25H,2-14H2,1H3.
What are the key properties of 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene has a molecular weight of 410.56 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 18659075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).