2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile

C8H3F4NS — CID 171015995

IUPAC2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(S)ccc(C(F)(F)F)c1F
InChIInChI=1S/C8H3F4NS/c9-7-4(3-13)6(14)2-1-5(7)8(10,11)12/h1-2,14H
InChIKeyAGQWDBGPFYAHEY-UHFFFAOYSA-N
MW221.18 g/mol
LogP3.00
Rot. Bonds

About 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile

2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile (PubChem CID 171015995) has the molecular formula C8H3F4NS and a molecular weight of 221.18 g/mol. Its IUPAC name is 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
PubChem CID171015995
Molecular FormulaC8H3F4NS
Molecular Weight221.18 g/mol
Exact Mass220.99
IUPAC Name2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(S)ccc(C(F)(F)F)c1F
InChIInChI=1S/C8H3F4NS/c9-7-4(3-13)6(14)2-1-5(7)8(10,11)12/h1-2,14H
InChIKeyAGQWDBGPFYAHEY-UHFFFAOYSA-N
XLogP3.00
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
CID 169337100
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
CID 122237339
2-fluoro-6-methyl-3-sulfanylbenzonitrile
CID 171010516
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile
CID 131576499
2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623920
2-(bromomethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623919
3-nitro-6-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170996425
3-bromo-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 122237209

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile (CID 171015995) is 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile is N#Cc1c(S)ccc(C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile?
The InChIKey is AGQWDBGPFYAHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NS/c9-7-4(3-13)6(14)2-1-5(7)8(10,11)12/h1-2,14H.
What are the key properties of 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile?
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 221.18 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).