3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene

C27H31F5 — CID 139850255

IUPAC3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c4c(c3)CCC(F)(F)C4(F)F)cc2)CC1
InChIInChI=1S/C27H31F5/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-16-22-14-15-26(29,30)27(31,32)25(22)24(28)17-23/h10-13,16-19H,2-9,14-15H2,1H3
InChIKeyDWZRRNMTVOXNHB-UHFFFAOYSA-N
MW450.54 g/mol
LogP9.02
Rot. Bonds6

About 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene

3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene (PubChem CID 139850255) has the molecular formula C27H31F5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
PubChem CID139850255
Molecular FormulaC27H31F5
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c4c(c3)CCC(F)(F)C4(F)F)cc2)CC1
InChIInChI=1S/C27H31F5/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-16-22-14-15-26(29,30)27(31,32)25(22)24(28)17-23/h10-13,16-19H,2-9,14-15H2,1H3
InChIKeyDWZRRNMTVOXNHB-UHFFFAOYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 59.02
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'}

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Related Compounds

1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
3,3,4,4-tetrafluoro-7-[4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139850222
CID 162030737
CID 162030737
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338
2,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688057
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
The IUPAC name of 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene (CID 139850255) is 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
The canonical SMILES for 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene is CCCCCC1CCC(c2ccc(-c3cc(F)c4c(c3)CCC(F)(F)C4(F)F)cc2)CC1.
What is the InChIKey of 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
The InChIKey is DWZRRNMTVOXNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-16-22-14-15-26(29,30)27(31,32)25(22)24(28)17-23/h10-13,16-19H,2-9,14-15H2,1H3.
What are the key properties of 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene has a molecular weight of 450.54 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139850255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).