2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile

C10H7F4NOS — CID 116628106

IUPAC2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
SMILESN#Cc1c(F)cccc1OCCSC(F)(F)F
InChIInChI=1S/C10H7F4NOS/c11-8-2-1-3-9(7(8)6-15)16-4-5-17-10(12,13)14/h1-3H,4-5H2
InChIKeyNXTPCHBTAPAEIZ-UHFFFAOYSA-N
MW265.23 g/mol
LogP3.33
Rot. Bonds4

About 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile

2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile (PubChem CID 116628106) has the molecular formula C10H7F4NOS and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
PubChem CID116628106
Molecular FormulaC10H7F4NOS
Molecular Weight265.23 g/mol
Exact Mass265.02
IUPAC Name2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
SMILESN#Cc1c(F)cccc1OCCSC(F)(F)F
InChIInChI=1S/C10H7F4NOS/c11-8-2-1-3-9(7(8)6-15)16-4-5-17-10(12,13)14/h1-3H,4-5H2
InChIKeyNXTPCHBTAPAEIZ-UHFFFAOYSA-N
XLogP3.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-fluoro-6-[2-(4-methylphenyl)ethoxy]benzonitrile
CID 66924061
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
CID 113385672
2-fluoro-6-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile
CID 18525684
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
CID 69356379
1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616006
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile?
The IUPAC name of 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile (CID 116628106) is 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile?
The canonical SMILES for 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile is N#Cc1c(F)cccc1OCCSC(F)(F)F.
What is the InChIKey of 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile?
The InChIKey is NXTPCHBTAPAEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NOS/c11-8-2-1-3-9(7(8)6-15)16-4-5-17-10(12,13)14/h1-3H,4-5H2.
What are the key properties of 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile?
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile has a molecular weight of 265.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile is sourced from PubChem (CID 116628106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).