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

C19H24BrF2NOS — CID 67979575

IUPACN-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(C(F)F)CC2
InChIInChI=1S/C19H24BrF2NOS/c1-18(2,3)25(24)23-16-15-10-14(20)5-4-13(15)11-19(16)8-6-12(7-9-19)17(21)22/h4-5,10,12,17H,6-9,11H2,1-3H3
InChIKeyVENRQKILQQVREU-UHFFFAOYSA-N
MW432.37 g/mol
LogP5.70
Rot. Bonds2

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

N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 67979575) has the molecular formula C19H24BrF2NOS and a molecular weight of 432.37 g/mol. Its IUPAC name is N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID67979575
Molecular FormulaC19H24BrF2NOS
Molecular Weight432.37 g/mol
Exact Mass431.07
IUPAC NameN-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C1c2cc(Br)ccc2CC12CCC(C(F)F)CC2
InChIInChI=1S/C19H24BrF2NOS/c1-18(2,3)25(24)23-16-15-10-14(20)5-4-13(15)11-19(16)8-6-12(7-9-19)17(21)22/h4-5,10,12,17H,6-9,11H2,1-3H3
InChIKeyVENRQKILQQVREU-UHFFFAOYSA-N
XLogP5.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide (CID 67979575) is N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[6-bromo-4'-(difluoromethyl)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)CC2.
What is the InChIKey of N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is VENRQKILQQVREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF2NOS/c1-18(2,3)25(24)23-16-15-10-14(20)5-4-13(15)11-19(16)8-6-12(7-9-19)17(21)22/h4-5,10,12,17H,6-9,11H2,1-3H3.
What are the key properties of N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide?
N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 432.37 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-4'-(difluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67979575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).