1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene

C29H36F6O — CID 22080212

IUPAC1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H36F6O/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)36-29(34,35)27(30)28(31,32)33/h13-22,27H,2-12H2,1H3
InChIKeyCFRQETCYAPJHMH-UHFFFAOYSA-N
MW514.59 g/mol
LogP9.94
Rot. Bonds12

About 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene

1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 22080212) has the molecular formula C29H36F6O and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
PubChem CID22080212
Molecular FormulaC29H36F6O
Molecular Weight514.59 g/mol
Exact Mass514.27
IUPAC Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H36F6O/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)36-29(34,35)27(30)28(31,32)33/h13-22,27H,2-12H2,1H3
InChIKeyCFRQETCYAPJHMH-UHFFFAOYSA-N
XLogP9.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 59.94
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-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene
CID 22080337
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 22080079
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]ethyl]benzene
CID 22080262
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080455
1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene
CID 70177031
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[[4-[4-(4-propylcyclohexyl)phenyl]phenoxy]methyl]benzene
CID 22080361
1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702564
(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate
CID 22080091
1-[2-(4-heptylcyclohexyl)ethyl]-4-prop-2-enoxybenzene
CID 70371997

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene (CID 22080212) is 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene is CCCCCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is CFRQETCYAPJHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F6O/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)36-29(34,35)27(30)28(31,32)33/h13-22,27H,2-12H2,1H3.
What are the key properties of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene?
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 514.59 g/mol, XLogP of 9.94, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 22080212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).