(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C26H33F3O2 — CID 139952175

IUPAC(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3=Cc4cc(F)c(F)c(F)c4CC3)CC2)CC1
InChIInChI=1S/C26H33F3O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(30)31-21-12-13-22-20(14-21)15-23(27)25(29)24(22)28/h14-19H,2-13H2,1H3
InChIKeySNTFSXHWHYWLFE-UHFFFAOYSA-N
MW434.54 g/mol
LogP7.35
Rot. Bonds5

About (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 139952175) has the molecular formula C26H33F3O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID139952175
Molecular FormulaC26H33F3O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3=Cc4cc(F)c(F)c(F)c4CC3)CC2)CC1
InChIInChI=1S/C26H33F3O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(30)31-21-12-13-22-20(14-21)15-23(27)25(29)24(22)28/h14-19H,2-13H2,1H3
InChIKeySNTFSXHWHYWLFE-UHFFFAOYSA-N
XLogP7.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate 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

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139952034
(5,7-difluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 139952218
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate
CID 139952197
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
CID 139951924
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717

Frequently Asked Questions

What is the IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 139952175) is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)OC3=Cc4cc(F)c(F)c(F)c4CC3)CC2)CC1.
What is the InChIKey of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is SNTFSXHWHYWLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(30)31-21-12-13-22-20(14-21)15-23(27)25(29)24(22)28/h14-19H,2-13H2,1H3.
What are the key properties of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139952175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).