2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene

C18H22BrF3 — CID 58805634

IUPAC2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene
SMILESCCCC1CCC(C2(Br)Cc3cccc(F)c3C2(F)F)CC1
InChIInChI=1S/C18H22BrF3/c1-2-4-12-7-9-14(10-8-12)17(19)11-13-5-3-6-15(20)16(13)18(17,21)22/h3,5-6,12,14H,2,4,7-11H2,1H3
InChIKeyWUGWXWVPGXFZSD-UHFFFAOYSA-N
MW375.27 g/mol
LogP6.21
Rot. Bonds3

About 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene

2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene (PubChem CID 58805634) has the molecular formula C18H22BrF3 and a molecular weight of 375.27 g/mol. Its IUPAC name is 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene.

Molecular Properties

Compound Name2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene
PubChem CID58805634
Molecular FormulaC18H22BrF3
Molecular Weight375.27 g/mol
Exact Mass374.09
IUPAC Name2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene
SMILESCCCC1CCC(C2(Br)Cc3cccc(F)c3C2(F)F)CC1
InChIInChI=1S/C18H22BrF3/c1-2-4-12-7-9-14(10-8-12)17(19)11-13-5-3-6-15(20)16(13)18(17,21)22/h3,5-6,12,14H,2,4,7-11H2,1H3
InChIKeyWUGWXWVPGXFZSD-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.27
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene?
The IUPAC name of 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene (CID 58805634) is 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene.
What is the SMILES notation for 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene?
The canonical SMILES for 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene is CCCC1CCC(C2(Br)Cc3cccc(F)c3C2(F)F)CC1.
What is the InChIKey of 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene?
The InChIKey is WUGWXWVPGXFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3/c1-2-4-12-7-9-14(10-8-12)17(19)11-13-5-3-6-15(20)16(13)18(17,21)22/h3,5-6,12,14H,2,4,7-11H2,1H3.
What are the key properties of 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene?
2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene has a molecular weight of 375.27 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene is sourced from PubChem (CID 58805634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).