6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene

C30H31F7 — CID 139856611

IUPAC6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
SMILESCCCCCCCC1CCC(c2cc(F)c(-c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C30H31F7/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)21-15-24(31)27(25(32)16-21)20-12-13-23-22(14-20)17-26(33)28(29(23)34)30(35,36)37/h12-19H,2-11H2,1H3
InChIKeyOXXUPSPAPBHDIT-UHFFFAOYSA-N
MW524.56 g/mol
LogP10.72
Rot. Bonds8

About 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene

6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene (PubChem CID 139856611) has the molecular formula C30H31F7 and a molecular weight of 524.56 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
PubChem CID139856611
Molecular FormulaC30H31F7
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
SMILESCCCCCCCC1CCC(c2cc(F)c(-c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C30H31F7/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)21-15-24(31)27(25(32)16-21)20-12-13-23-22(14-20)17-26(33)28(29(23)34)30(35,36)37/h12-19H,2-11H2,1H3
InChIKeyOXXUPSPAPBHDIT-UHFFFAOYSA-N
XLogP10.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 510.72
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-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855660
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
1,3-difluoro-6-[4-(4-propylcyclohexyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856331
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
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-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 22383155
6-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-1,8-difluoronaphthalen-2-ol
CID 139849979
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-8-fluoronaphthalen-2-ol
CID 139849922
1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856451
2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 139748561
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817654

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The IUPAC name of 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene (CID 139856611) is 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene is CCCCCCCC1CCC(c2cc(F)c(-c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The InChIKey is OXXUPSPAPBHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F7/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)21-15-24(31)27(25(32)16-21)20-12-13-23-22(14-20)17-26(33)28(29(23)34)30(35,36)37/h12-19H,2-11H2,1H3.
What are the key properties of 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene has a molecular weight of 524.56 g/mol, XLogP of 10.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 139856611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).