6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene

C27H26F6 — CID 118593563

IUPAC6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2F)CC1
InChIInChI=1S/C27H26F6/c1-2-3-4-5-15-6-8-16(9-7-15)19-10-11-20(25(31)24(19)30)17-12-18-14-22(29)26(32)27(33)23(18)21(28)13-17/h10-16H,2-9H2,1H3
InChIKeyQGIBGIISGUIHAB-UHFFFAOYSA-N
MW464.49 g/mol
LogP9.20
Rot. Bonds6

About 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene

6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 118593563) has the molecular formula C27H26F6 and a molecular weight of 464.49 g/mol. Its IUPAC name is 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene
PubChem CID118593563
Molecular FormulaC27H26F6
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC Name6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2F)CC1
InChIInChI=1S/C27H26F6/c1-2-3-4-5-15-6-8-16(9-7-15)19-10-11-20(25(31)24(19)30)17-12-18-14-22(29)26(32)27(33)23(18)21(28)13-17/h10-16H,2-9H2,1H3
InChIKeyQGIBGIISGUIHAB-UHFFFAOYSA-N
XLogP9.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593478
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 141107099
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699

Frequently Asked Questions

What is the IUPAC name of 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene (CID 118593563) is 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene is CCCCCC1CCC(c2ccc(-c3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2F)CC1.
What is the InChIKey of 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is QGIBGIISGUIHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6/c1-2-3-4-5-15-6-8-16(9-7-15)19-10-11-20(25(31)24(19)30)17-12-18-14-22(29)26(32)27(33)23(18)21(28)13-17/h10-16H,2-9H2,1H3.
What are the key properties of 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene?
6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 464.49 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 118593563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).