2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile

C10H9F3N2S — CID 115586125

IUPAC2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile
SMILESN#Cc1ccccc1NCCSC(F)(F)F
InChIInChI=1S/C10H9F3N2S/c11-10(12,13)16-6-5-15-9-4-2-1-3-8(9)7-14/h1-4,15H,5-6H2
InChIKeyNDSMOQZATAMOOZ-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.22
Rot. Bonds4

About 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile

2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile (PubChem CID 115586125) has the molecular formula C10H9F3N2S and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile
PubChem CID115586125
Molecular FormulaC10H9F3N2S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile
SMILESN#Cc1ccccc1NCCSC(F)(F)F
InChIInChI=1S/C10H9F3N2S/c11-10(12,13)16-6-5-15-9-4-2-1-3-8(9)7-14/h1-4,15H,5-6H2
InChIKeyNDSMOQZATAMOOZ-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 116615259
2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile
CID 102809256
2-(3-aminopropylamino)benzonitrile
CID 62269856
2-(3-aminobutylamino)benzonitrile
CID 63251194
2-(5-aminopentylamino)benzonitrile
CID 164917879
2-(3-phenylpropylamino)benzonitrile
CID 28580856
2-(dodecylamino)benzonitrile
CID 63488308
3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426460
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
2-(2-cyanoanilino)ethylurea
CID 83111551
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile (CID 115586125) is 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile is N#Cc1ccccc1NCCSC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile?
The InChIKey is NDSMOQZATAMOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2S/c11-10(12,13)16-6-5-15-9-4-2-1-3-8(9)7-14/h1-4,15H,5-6H2.
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile?
2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile has a molecular weight of 246.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile is sourced from PubChem (CID 115586125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).