1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene

C29H46F2O — CID 18658967

IUPAC1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
SMILESCCCCCCCCCCC1CCC(C2CCC(c3ccc(OC(F)F)cc3)CC2)CC1
InChIInChI=1S/C29H46F2O/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-21-28(22-20-27)32-29(30)31/h19-26,29H,2-18H2,1H3
InChIKeyVWMGRBURNJOPTR-UHFFFAOYSA-N
MW448.68 g/mol
LogP9.90
Rot. Bonds13

About 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene

1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene (PubChem CID 18658967) has the molecular formula C29H46F2O and a molecular weight of 448.68 g/mol. Its IUPAC name is 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene.

Molecular Properties

Compound Name1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
PubChem CID18658967
Molecular FormulaC29H46F2O
Molecular Weight448.68 g/mol
Exact Mass448.35
IUPAC Name1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
SMILESCCCCCCCCCCC1CCC(C2CCC(c3ccc(OC(F)F)cc3)CC2)CC1
InChIInChI=1S/C29H46F2O/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-21-28(22-20-27)32-29(30)31/h19-26,29H,2-18H2,1H3
InChIKeyVWMGRBURNJOPTR-UHFFFAOYSA-N
XLogP9.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 59.90
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

2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870011
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 20653958
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809473
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene?
The IUPAC name of 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene (CID 18658967) is 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene.
What is the SMILES notation for 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene?
The canonical SMILES for 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene is CCCCCCCCCCC1CCC(C2CCC(c3ccc(OC(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene?
The InChIKey is VWMGRBURNJOPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F2O/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-21-28(22-20-27)32-29(30)31/h19-26,29H,2-18H2,1H3.
What are the key properties of 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene?
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene has a molecular weight of 448.68 g/mol, XLogP of 9.90, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene is sourced from PubChem (CID 18658967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).