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

C27H30F4 — CID 139961510

IUPAC2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(c2cc(F)c(C3=CCc4cc(F)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C27H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)22-15-25(30)27(26(31)16-22)20-11-10-19-13-23(28)24(29)14-21(19)12-20/h11,13-18H,2-10,12H2,1H3
InChIKeyHDDONXYTOLZAQG-UHFFFAOYSA-N
MW430.53 g/mol
LogP8.28
Rot. Bonds6

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

2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene (PubChem CID 139961510) has the molecular formula C27H30F4 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
PubChem CID139961510
Molecular FormulaC27H30F4
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(c2cc(F)c(C3=CCc4cc(F)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C27H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)22-15-25(30)27(26(31)16-22)20-11-10-19-13-23(28)24(29)14-21(19)12-20/h11,13-18H,2-10,12H2,1H3
InChIKeyHDDONXYTOLZAQG-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 58.28
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

6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene
CID 139961787
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961611
2-[2,6-difluoro-4-(4-nonylcyclohexyl)phenyl]-5,6-difluoro-1H-indene
CID 139967145
2-[4-(4-butylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
CID 139961736
2-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-7-fluoro-1,4-dihydronaphthalene
CID 139961550
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
6,7-difluoro-2-(4-propylcyclohexyl)-1,4-dihydronaphthalene
CID 139961519
2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene
CID 139967211
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 88556547
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene?
The IUPAC name of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene (CID 139961510) is 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene?
The canonical SMILES for 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene is CCCCCC1CCC(c2cc(F)c(C3=CCc4cc(F)c(F)cc4C3)c(F)c2)CC1.
What is the InChIKey of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene?
The InChIKey is HDDONXYTOLZAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)22-15-25(30)27(26(31)16-22)20-11-10-19-13-23(28)24(29)14-21(19)12-20/h11,13-18H,2-10,12H2,1H3.
What are the key properties of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene?
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene has a molecular weight of 430.53 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene is sourced from PubChem (CID 139961510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).