2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile

C9H6ClF3N2S — CID 23653073

IUPAC2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1cc(Cl)c(SCC(F)(F)F)cc1N
InChIInChI=1S/C9H6ClF3N2S/c10-6-1-5(3-14)7(15)2-8(6)16-4-9(11,12)13/h1-2H,4,15H2
InChIKeyCEJSLINLIYDKSF-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.45
Rot. Bonds2

About 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile

2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile (PubChem CID 23653073) has the molecular formula C9H6ClF3N2S and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
PubChem CID23653073
Molecular FormulaC9H6ClF3N2S
Molecular Weight266.68 g/mol
Exact Mass265.99
IUPAC Name2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1cc(Cl)c(SCC(F)(F)F)cc1N
InChIInChI=1S/C9H6ClF3N2S/c10-6-1-5(3-14)7(15)2-8(6)16-4-9(11,12)13/h1-2H,4,15H2
InChIKeyCEJSLINLIYDKSF-UHFFFAOYSA-N
XLogP3.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
CID 23653075
2,5-diamino-4-chlorobenzonitrile
CID 171016548
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
2-amino-5-chloro-4-propan-2-yloxybenzonitrile
CID 20506444
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile
CID 91881699
2-amino-5-ethylsulfanyl-4-methylbenzonitrile
CID 130570159
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide
CID 134569678
2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide
CID 123180224

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The IUPAC name of 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile (CID 23653073) is 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The canonical SMILES for 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile is N#Cc1cc(Cl)c(SCC(F)(F)F)cc1N.
What is the InChIKey of 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The InChIKey is CEJSLINLIYDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2S/c10-6-1-5(3-14)7(15)2-8(6)16-4-9(11,12)13/h1-2H,4,15H2.
What are the key properties of 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile has a molecular weight of 266.68 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile is sourced from PubChem (CID 23653073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).