7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

C30H34F4O — CID 139852083

IUPAC7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCC(C2CCc3cc(C#Cc4ccc(OC(F)(F)F)cc4)c(F)cc3C2)CC1
InChIInChI=1S/C30H34F4O/c1-2-3-4-5-21-6-11-23(12-7-21)24-14-15-25-18-26(29(31)20-27(25)19-24)13-8-22-9-16-28(17-10-22)35-30(32,33)34/h9-10,16-18,20-21,23-24H,2-7,11-12,14-15,19H2,1H3
InChIKeyOJFGKZJGVNEUJB-UHFFFAOYSA-N
MW486.59 g/mol
LogP8.62
Rot. Bonds6

About 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852083) has the molecular formula C30H34F4O and a molecular weight of 486.59 g/mol. Its IUPAC name is 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852083
Molecular FormulaC30H34F4O
Molecular Weight486.59 g/mol
Exact Mass486.25
IUPAC Name7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCC(C2CCc3cc(C#Cc4ccc(OC(F)(F)F)cc4)c(F)cc3C2)CC1
InChIInChI=1S/C30H34F4O/c1-2-3-4-5-21-6-11-23(12-7-21)24-14-15-25-18-26(29(31)20-27(25)19-24)13-8-22-9-16-28(17-10-22)35-30(32,33)34/h9-10,16-18,20-21,23-24H,2-7,11-12,14-15,19H2,1H3
InChIKeyOJFGKZJGVNEUJB-UHFFFAOYSA-N
XLogP8.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-2-propyl-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853557
2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852159
2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852058
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
7-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58839845
2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 102017850
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139853249
7-fluoro-2-[2-(4-heptylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848617
2-ethyl-7-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853068
7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 139865475

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139852083) is 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCC(C2CCc3cc(C#Cc4ccc(OC(F)(F)F)cc4)c(F)cc3C2)CC1.
What is the InChIKey of 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is OJFGKZJGVNEUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4O/c1-2-3-4-5-21-6-11-23(12-7-21)24-14-15-25-18-26(29(31)20-27(25)19-24)13-8-22-9-16-28(17-10-22)35-30(32,33)34/h9-10,16-18,20-21,23-24H,2-7,11-12,14-15,19H2,1H3.
What are the key properties of 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?
7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 486.59 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).