1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene

C28H34F6O — CID 22080337

IUPAC1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C28H34F6O/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)35-28(33,34)26(29)27(30,31)32/h8-9,12-15,18-19,21,24,26H,2-7,10-11,16-17H2,1H3
InChIKeyJZRHZKFKRYTTNQ-UHFFFAOYSA-N
MW500.57 g/mol
LogP9.20
Rot. Bonds11

About 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene

1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene (PubChem CID 22080337) has the molecular formula C28H34F6O and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene
PubChem CID22080337
Molecular FormulaC28H34F6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C28H34F6O/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)35-28(33,34)26(29)27(30,31)32/h8-9,12-15,18-19,21,24,26H,2-7,10-11,16-17H2,1H3
InChIKeyJZRHZKFKRYTTNQ-UHFFFAOYSA-N
XLogP9.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 59.20
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-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 22080079
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009
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-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080455
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]benzene
CID 54259192
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[[4-[4-(4-propylcyclohexyl)phenyl]phenoxy]methyl]benzene
CID 22080361
1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
CID 54515856
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810267

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene (CID 22080337) is 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene is CCCCCc1ccc(C2CCC(CCc3ccc(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-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene?
The InChIKey is JZRHZKFKRYTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6O/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)35-28(33,34)26(29)27(30,31)32/h8-9,12-15,18-19,21,24,26H,2-7,10-11,16-17H2,1H3.
What are the key properties of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene?
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene has a molecular weight of 500.57 g/mol, XLogP of 9.20, 11 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-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 22080337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).