1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene

C27H33F5O — CID 20538913

IUPAC1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H33F5O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(19-17-24)33-27(31,32)26(28,29)30/h12-21H,2-11H2,1H3
InChIKeyYNRLHJLMOLKEGG-UHFFFAOYSA-N
MW468.55 g/mol
LogP9.52
Rot. Bonds10

About 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene

1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene (PubChem CID 20538913) has the molecular formula C27H33F5O and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
PubChem CID20538913
Molecular FormulaC27H33F5O
Molecular Weight468.55 g/mol
Exact Mass468.25
IUPAC Name1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H33F5O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(19-17-24)33-27(31,32)26(28,29)30/h12-21H,2-11H2,1H3
InChIKeyYNRLHJLMOLKEGG-UHFFFAOYSA-N
XLogP9.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)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-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538917
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene
CID 20539009
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene (CID 20538913) is 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene is CCCCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The InChIKey is YNRLHJLMOLKEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(19-17-24)33-27(31,32)26(28,29)30/h12-21H,2-11H2,1H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene has a molecular weight of 468.55 g/mol, XLogP of 9.52, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene is sourced from PubChem (CID 20538913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).