2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene

C9H6F3N2O2S- — CID 91466604

IUPAC2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene
SMILESN#Cc1cc(F)ccc1N(CC(F)F)S(=O)[O-]
InChIInChI=1S/C9H7F3N2O2S/c10-7-1-2-8(6(3-7)4-13)14(17(15)16)5-9(11)12/h1-3,9H,5H2,(H,15,16)/p-1
InChIKeyHCOBIWOLPLFONY-UHFFFAOYSA-M
MW263.22 g/mol
LogP1.56
Rot. Bonds4

About 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene

2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene (PubChem CID 91466604) has the molecular formula C9H6F3N2O2S- and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene.

Molecular Properties

Compound Name2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene
PubChem CID91466604
Molecular FormulaC9H6F3N2O2S-
Molecular Weight263.22 g/mol
Exact Mass263.01
IUPAC Name2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene
SMILESN#Cc1cc(F)ccc1N(CC(F)F)S(=O)[O-]
InChIInChI=1S/C9H7F3N2O2S/c10-7-1-2-8(6(3-7)4-13)14(17(15)16)5-9(11)12/h1-3,9H,5H2,(H,15,16)/p-1
InChIKeyHCOBIWOLPLFONY-UHFFFAOYSA-M
XLogP1.56
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
CID 107479576
3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
CID 63672917
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
2-[cyclopropyl(2-methylpropyl)amino]-5-fluorobenzonitrile
CID 55232315
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
CID 63673420
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
2-[cycloheptyl(methyl)amino]-5-fluorobenzonitrile
CID 63667669
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 63674652
5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744685

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene?
The IUPAC name of 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene (CID 91466604) is 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene.
What is the SMILES notation for 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene?
The canonical SMILES for 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene is N#Cc1cc(F)ccc1N(CC(F)F)S(=O)[O-].
What is the InChIKey of 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene?
The InChIKey is HCOBIWOLPLFONY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F3N2O2S/c10-7-1-2-8(6(3-7)4-13)14(17(15)16)5-9(11)12/h1-3,9H,5H2,(H,15,16)/p-1.
What are the key properties of 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene?
2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene has a molecular weight of 263.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene is sourced from PubChem (CID 91466604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).