2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene

C28H31F3O — CID 139849239

IUPAC2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
SMILESCCCCCCCc1ccc2cc(C3CCc4cc(OC(F)(F)F)ccc4C3)ccc2c1
InChIInChI=1S/C28H31F3O/c1-2-3-4-5-6-7-20-8-9-22-17-23(11-10-21(22)16-20)24-12-13-26-19-27(32-28(29,30)31)15-14-25(26)18-24/h8-11,14-17,19,24H,2-7,12-13,18H2,1H3
InChIKeyIIOCPYIQBSKNQF-UHFFFAOYSA-N
MW440.55 g/mol
LogP8.52
Rot. Bonds8

About 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene

2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene (PubChem CID 139849239) has the molecular formula C28H31F3O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene.

Molecular Properties

Compound Name2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
PubChem CID139849239
Molecular FormulaC28H31F3O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
SMILESCCCCCCCc1ccc2cc(C3CCc4cc(OC(F)(F)F)ccc4C3)ccc2c1
InChIInChI=1S/C28H31F3O/c1-2-3-4-5-6-7-20-8-9-22-17-23(11-10-21(22)16-20)24-12-13-26-19-27(32-28(29,30)31)15-14-25(26)18-24/h8-11,14-17,19,24H,2-7,12-13,18H2,1H3
InChIKeyIIOCPYIQBSKNQF-UHFFFAOYSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848035
2-methyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139848715
3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849824
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
2-(2,6-difluoro-4-propylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849153
2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849138
2-ethyl-6-[6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139848861
2-(4-methylcyclohexyl)-6-pentylnaphthalene
CID 20500456
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849085
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
2-(2-fluoro-4-propylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852973

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?
The IUPAC name of 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene (CID 139849239) is 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene.
What is the SMILES notation for 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?
The canonical SMILES for 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene is CCCCCCCc1ccc2cc(C3CCc4cc(OC(F)(F)F)ccc4C3)ccc2c1.
What is the InChIKey of 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?
The InChIKey is IIOCPYIQBSKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O/c1-2-3-4-5-6-7-20-8-9-22-17-23(11-10-21(22)16-20)24-12-13-26-19-27(32-28(29,30)31)15-14-25(26)18-24/h8-11,14-17,19,24H,2-7,12-13,18H2,1H3.
What are the key properties of 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene?
2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene has a molecular weight of 440.55 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene is sourced from PubChem (CID 139849239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).