6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene

C29H29F7O — CID 139855660

IUPAC6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCC1CCC(c2cc(F)c(-c3ccc4c(F)c(OCC(F)(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C29H29F7O/c1-2-3-4-5-17-6-8-18(9-7-17)20-13-23(30)26(24(31)14-20)19-10-11-22-21(12-19)15-25(32)28(27(22)33)37-16-29(34,35)36/h10-15,17-18H,2-9,16H2,1H3
InChIKeyWWRAJUIFXZVJLK-UHFFFAOYSA-N
MW526.54 g/mol
LogP9.86
Rot. Bonds8

About 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene

6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139855660) has the molecular formula C29H29F7O and a molecular weight of 526.54 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139855660
Molecular FormulaC29H29F7O
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCC1CCC(c2cc(F)c(-c3ccc4c(F)c(OCC(F)(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C29H29F7O/c1-2-3-4-5-17-6-8-18(9-7-17)20-13-23(30)26(24(31)14-20)19-10-11-22-21(12-19)15-25(32)28(27(22)33)37-16-29(34,35)36/h10-15,17-18H,2-9,16H2,1H3
InChIKeyWWRAJUIFXZVJLK-UHFFFAOYSA-N
XLogP9.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856451
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611
1,3-difluoro-6-(4-propylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855248
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene
CID 139873201
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol
CID 139849922
6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817654
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene
CID 160628288
6-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-1,8-difluoronaphthalen-2-ol
CID 139849979
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
1,3-difluoro-6-(4-propylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855391
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139855660) is 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene is CCCCCC1CCC(c2cc(F)c(-c3ccc4c(F)c(OCC(F)(F)F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is WWRAJUIFXZVJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F7O/c1-2-3-4-5-17-6-8-18(9-7-17)20-13-23(30)26(24(31)14-20)19-10-11-22-21(12-19)15-25(32)28(27(22)33)37-16-29(34,35)36/h10-15,17-18H,2-9,16H2,1H3.
What are the key properties of 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 526.54 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139855660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).