6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene

C27H31F3 — CID 139961787

IUPAC6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=CCc4cc(F)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C27H31F3/c1-2-3-4-5-18-6-8-19(9-7-18)20-12-13-24(25(28)15-20)22-11-10-21-16-26(29)27(30)17-23(21)14-22/h11-13,15-19H,2-10,14H2,1H3
InChIKeyADTWGZZWOSHOJB-UHFFFAOYSA-N
MW412.54 g/mol
LogP8.14
Rot. Bonds6

About 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene

6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene (PubChem CID 139961787) has the molecular formula C27H31F3 and a molecular weight of 412.54 g/mol. Its IUPAC name is 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene.

Molecular Properties

Compound Name6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene
PubChem CID139961787
Molecular FormulaC27H31F3
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=CCc4cc(F)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C27H31F3/c1-2-3-4-5-18-6-8-19(9-7-18)20-12-13-24(25(28)15-20)22-11-10-21-16-26(29)27(30)17-23(21)14-22/h11-13,15-19H,2-10,14H2,1H3
InChIKeyADTWGZZWOSHOJB-UHFFFAOYSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
CID 139961510
2-[4-(4-butylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
CID 139961736
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2,3-trifluoro-7-(4-pentylcyclohexyl)-9H-fluorene
CID 12069695
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene?
The IUPAC name of 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene (CID 139961787) is 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene.
What is the SMILES notation for 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene?
The canonical SMILES for 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene is CCCCCC1CCC(c2ccc(C3=CCc4cc(F)c(F)cc4C3)c(F)c2)CC1.
What is the InChIKey of 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene?
The InChIKey is ADTWGZZWOSHOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3/c1-2-3-4-5-18-6-8-19(9-7-18)20-12-13-24(25(28)15-20)22-11-10-21-16-26(29)27(30)17-23(21)14-22/h11-13,15-19H,2-10,14H2,1H3.
What are the key properties of 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene?
6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene has a molecular weight of 412.54 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene is sourced from PubChem (CID 139961787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).