4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate

C16H11F3N3O2S- — CID 160742713

IUPAC4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate
SMILESN#Cc1ccc(N)cc1.O=S([O-])c1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C9H6F3NO2S.C7H6N2/c10-9(11,12)5-1-2-6-7(3-5)13-4-8(6)16(14)15;8-5-6-1-3-7(9)4-2-6/h1-4,13H,(H,14,15);1-4H,9H2/p-1
InChIKeyQOLJTLMSSIQMPU-UHFFFAOYSA-M
MW366.34 g/mol
LogP3.57
Rot. Bonds1

About 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate

4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate (PubChem CID 160742713) has the molecular formula C16H11F3N3O2S- and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate.

Molecular Properties

Compound Name4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate
PubChem CID160742713
Molecular FormulaC16H11F3N3O2S-
Molecular Weight366.34 g/mol
Exact Mass366.05
IUPAC Name4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate
SMILESN#Cc1ccc(N)cc1.O=S([O-])c1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C9H6F3NO2S.C7H6N2/c10-9(11,12)5-1-2-6-7(3-5)13-4-8(6)16(14)15;8-5-6-1-3-7(9)4-2-6/h1-4,13H,(H,14,15);1-4H,9H2/p-1
InChIKeyQOLJTLMSSIQMPU-UHFFFAOYSA-M
XLogP3.57
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

E 7820
CID 196970
N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
CID 2737722
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
pyrrolidinylindole, (R)-5b
CID 11351089
N-[2-(1H-Indol-3-yl)-ethyl]4-pentyl-benzenesulfonamide
CID 3775371
4-(4-ethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825383
4-(4-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825385
N-[3-(1H-indol-3-yl)propyl]-4-pentylbenzene-1-sulfonamide
CID 24825393
N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzene-1-sulfonamide
CID 24825394
3-(phenylsulfonyl)-1H-indole, 18c
CID 24861188
3-(phenylsulfonyl)-1H-indole, 18d
CID 24861189
3-(phenylsulfonyl)-1H-indole, 18e
CID 24861190

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate?
The IUPAC name of 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate (CID 160742713) is 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate.
What is the SMILES notation for 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate?
The canonical SMILES for 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate is N#Cc1ccc(N)cc1.O=S([O-])c1c[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate?
The InChIKey is QOLJTLMSSIQMPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6F3NO2S.C7H6N2/c10-9(11,12)5-1-2-6-7(3-5)13-4-8(6)16(14)15;8-5-6-1-3-7(9)4-2-6/h1-4,13H,(H,14,15);1-4H,9H2/p-1.
What are the key properties of 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate?
4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate has a molecular weight of 366.34 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;6-(trifluoromethyl)-1H-indole-3-sulfinate is sourced from PubChem (CID 160742713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).