1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C28H22F6 — CID 138459137

IUPAC1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCC1CC=C(CCc2ccc(-c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)CC1
InChIInChI=1S/C28H22F6/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-14-22-16-24(29)23(12-13-28(32,33)34)27(31)26(22)25(30)15-21/h4,8-11,14-17H,2-3,5-7H2,1H3
InChIKeyZWSYJFWAVBXLSJ-UHFFFAOYSA-N
MW472.47 g/mol
LogP8.52
Rot. Bonds4

About 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459137) has the molecular formula C28H22F6 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID138459137
Molecular FormulaC28H22F6
Molecular Weight472.47 g/mol
Exact Mass472.16
IUPAC Name1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCC1CC=C(CCc2ccc(-c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)CC1
InChIInChI=1S/C28H22F6/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-14-22-16-24(29)23(12-13-28(32,33)34)27(31)26(22)25(30)15-21/h4,8-11,14-17H,2-3,5-7H2,1H3
InChIKeyZWSYJFWAVBXLSJ-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 58.52
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'}

Analyze 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)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

1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459075
1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene
CID 138468132
1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468701
6-[1,3-difluoro-6-(4-prop-2-enylphenyl)naphthalen-2-yl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459021
2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene
CID 138468125
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459205
2-methyl-5-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxane
CID 138468448
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
[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate
CID 138468685
6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468307
5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane
CID 138468731

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459137) is 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CC1CC=C(CCc2ccc(-c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)cc2)CC1.
What is the InChIKey of 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is ZWSYJFWAVBXLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-14-22-16-24(29)23(12-13-28(32,33)34)27(31)26(22)25(30)15-21/h4,8-11,14-17H,2-3,5-7H2,1H3.
What are the key properties of 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 472.47 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).