N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide

C19H23BrF3NOS — CID 67979375

IUPACN-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C19H23BrF3NOS/c1-17(2,3)26(25)24-16-15-10-14(20)5-4-12(15)11-18(16)8-6-13(7-9-18)19(21,22)23/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyMTUBETYQTPCCDI-UHFFFAOYSA-N
MW450.36 g/mol
LogP6.00
Rot. Bonds1

About N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide

N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 67979375) has the molecular formula C19H23BrF3NOS and a molecular weight of 450.36 g/mol. Its IUPAC name is N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID67979375
Molecular FormulaC19H23BrF3NOS
Molecular Weight450.36 g/mol
Exact Mass449.06
IUPAC NameN-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C19H23BrF3NOS/c1-17(2,3)26(25)24-16-15-10-14(20)5-4-12(15)11-18(16)8-6-13(7-9-18)19(21,22)23/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyMTUBETYQTPCCDI-UHFFFAOYSA-N
XLogP6.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide 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 N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (CID 67979375) is N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(C(F)(F)F)CC2.
What is the InChIKey of N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is MTUBETYQTPCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF3NOS/c1-17(2,3)26(25)24-16-15-10-14(20)5-4-12(15)11-18(16)8-6-13(7-9-18)19(21,22)23/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 450.36 g/mol, XLogP of 6.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-4'-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67979375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).