1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene

C28H33F7 — CID 20539041

IUPAC1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H33F7/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)26(29,30)27(31,32)28(33,34)35/h12-21H,2-11H2,1H3
InChIKeyZHSMDBWHGAEUGD-UHFFFAOYSA-N
MW502.56 g/mol
LogP10.28
Rot. Bonds10

About 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene

1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene (PubChem CID 20539041) has the molecular formula C28H33F7 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
PubChem CID20539041
Molecular FormulaC28H33F7
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H33F7/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)26(29,30)27(31,32)28(33,34)35/h12-21H,2-11H2,1H3
InChIKeyZHSMDBWHGAEUGD-UHFFFAOYSA-N
XLogP10.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)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-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188588
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-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
CID 23188504
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188569
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
CID 23188474
1-(4-ethylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene
CID 20539163
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene (CID 20539041) is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene is CCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene?
The InChIKey is ZHSMDBWHGAEUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F7/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)26(29,30)27(31,32)28(33,34)35/h12-21H,2-11H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene?
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene has a molecular weight of 502.56 g/mol, XLogP of 10.28, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).