6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C31H32F6 — CID 138459016

IUPAC6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESFc1cc2cc(C3CCC(C4=CCC(C5CCCCC5)CC4)CC3)cc(F)c2c(F)c1C#CC(F)(F)F
InChIInChI=1S/C31H32F6/c32-27-18-25-16-24(17-28(33)29(25)30(34)26(27)14-15-31(35,36)37)23-12-10-22(11-13-23)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h8,16-20,22-23H,1-7,9-13H2
InChIKeyRQSRCWNODXZZBJ-UHFFFAOYSA-N
MW518.59 g/mol
LogP9.75
Rot. Bonds3

About 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459016) has the molecular formula C31H32F6 and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID138459016
Molecular FormulaC31H32F6
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESFc1cc2cc(C3CCC(C4=CCC(C5CCCCC5)CC4)CC3)cc(F)c2c(F)c1C#CC(F)(F)F
InChIInChI=1S/C31H32F6/c32-27-18-25-16-24(17-28(33)29(25)30(34)26(27)14-15-31(35,36)37)23-12-10-22(11-13-23)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h8,16-20,22-23H,1-7,9-13H2
InChIKeyRQSRCWNODXZZBJ-UHFFFAOYSA-N
XLogP9.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxane
CID 138468448
[4-[4-(trifluoromethoxy)cyclohexyl]cyclohex-3-en-1-yl]cyclooctane
CID 126551978
2-[6-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]oxane
CID 138459163
1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459075
[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate
CID 138468685
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459137
5-(4-cyclohexylcyclohexyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 162547060
6-[difluoro-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]methoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468331
6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459195
2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxane
CID 138459162
1-cyclohexyl-4-(3,4,5-trifluorophenyl)cycloheptane
CID 134447912

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459016) is 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Fc1cc2cc(C3CCC(C4=CCC(C5CCCCC5)CC4)CC3)cc(F)c2c(F)c1C#CC(F)(F)F.
What is the InChIKey of 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is RQSRCWNODXZZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6/c32-27-18-25-16-24(17-28(33)29(25)30(34)26(27)14-15-31(35,36)37)23-12-10-22(11-13-23)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h8,16-20,22-23H,1-7,9-13H2.
What are the key properties of 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 518.59 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).