6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene

C53H54F8 — CID 160628288

IUPAC6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene
SMILESCCCCC1CCC(c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1.CCCCCC1CCC(c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C27H28F4.C26H26F4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(24(28)15-19)20-11-13-23-21(14-20)16-25(29)27(31)26(23)30;1-2-3-4-16-5-7-17(8-6-16)18-9-11-21(23(27)14-18)19-10-12-22-20(13-19)15-24(28)26(30)25(22)29/h10-18H,2-9H2,1H3;9-17H,2-8H2,1H3
InChIKeyRHPAPYAYGAVTCS-UHFFFAOYSA-N
MW843.00 g/mol
LogP17.44
Rot. Bonds11

About 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene

6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene (PubChem CID 160628288) has the molecular formula C53H54F8 and a molecular weight of 843.00 g/mol. Its IUPAC name is 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene.

Molecular Properties

Compound Name6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene
PubChem CID160628288
Molecular FormulaC53H54F8
Molecular Weight843.00 g/mol
Exact Mass842.41
IUPAC Name6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene
SMILESCCCCC1CCC(c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1.CCCCCC1CCC(c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C27H28F4.C26H26F4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(24(28)15-19)20-11-13-23-21(14-20)16-25(29)27(31)26(23)30;1-2-3-4-16-5-7-17(8-6-16)18-9-11-21(23(27)14-18)19-10-12-22-20(13-19)15-24(28)26(30)25(22)29/h10-18H,2-9H2,1H3;9-17H,2-8H2,1H3
InChIKeyRHPAPYAYGAVTCS-UHFFFAOYSA-N
XLogP17.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.00
LogP ≤ 517.44
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

6-(4-butylcyclohexyl)-1,2,3-trifluoronaphthalene
CID 58840081
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1-fluoronaphthalen-2-ol
CID 139850003
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-(2,2-difluoroethenyl)-1,3-difluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]naphthalene
CID 139856385
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal
CID 145234936

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene?
The IUPAC name of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene (CID 160628288) is 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene.
What is the SMILES notation for 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene?
The canonical SMILES for 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene is CCCCC1CCC(c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1.CCCCCC1CCC(c2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene?
The InChIKey is RHPAPYAYGAVTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4.C26H26F4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(24(28)15-19)20-11-13-23-21(14-20)16-25(29)27(31)26(23)30;1-2-3-4-16-5-7-17(8-6-16)18-9-11-21(23(27)14-18)19-10-12-22-20(13-19)15-24(28)26(30)25(22)29/h10-18H,2-9H2,1H3;9-17H,2-8H2,1H3.
What are the key properties of 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene?
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene has a molecular weight of 843.00 g/mol, XLogP of 17.44, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene is sourced from PubChem (CID 160628288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).