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

C28H34F6O — CID 22080335

IUPAC1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H34F6O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)35-28(33,34)26(29)27(30,31)32/h12-21,26H,2-11H2,1H3
InChIKeyOXEULTOTWKWEPI-UHFFFAOYSA-N
MW500.57 g/mol
LogP9.54
Rot. Bonds11

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

1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 22080335) 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-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
PubChem CID22080335
Molecular FormulaC28H34F6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H34F6O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)35-28(33,34)26(29)27(30,31)32/h12-21,26H,2-11H2,1H3
InChIKeyOXEULTOTWKWEPI-UHFFFAOYSA-N
XLogP9.54
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 ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene
CID 22080337
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-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
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-(methoxymethoxy)cyclohexyl]cyclohexyl]ethyl]benzene
CID 22080262
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
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene
CID 54297932
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (CID 22080335) is 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is CCCCCC1CCC(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-pentylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is OXEULTOTWKWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)35-28(33,34)26(29)27(30,31)32/h12-21,26H,2-11H2,1H3.
What are the key properties of 1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 500.57 g/mol, XLogP of 9.54, 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-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 22080335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).