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

C9H6F3IN2S — CID 23653075

IUPAC2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1cc(I)c(SCC(F)(F)F)cc1N
InChIInChI=1S/C9H6F3IN2S/c10-9(11,12)4-16-8-2-7(15)5(3-14)1-6(8)13/h1-2H,4,15H2
InChIKeyFOJGACLSTLBKAY-UHFFFAOYSA-N
MW358.13 g/mol
LogP3.40
Rot. Bonds2

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

2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile (PubChem CID 23653075) has the molecular formula C9H6F3IN2S and a molecular weight of 358.13 g/mol. Its IUPAC name is 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
PubChem CID23653075
Molecular FormulaC9H6F3IN2S
Molecular Weight358.13 g/mol
Exact Mass357.92
IUPAC Name2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1cc(I)c(SCC(F)(F)F)cc1N
InChIInChI=1S/C9H6F3IN2S/c10-9(11,12)4-16-8-2-7(15)5(3-14)1-6(8)13/h1-2H,4,15H2
InChIKeyFOJGACLSTLBKAY-UHFFFAOYSA-N
XLogP3.40
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The IUPAC name of 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile (CID 23653075) is 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The canonical SMILES for 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile is N#Cc1cc(I)c(SCC(F)(F)F)cc1N.
What is the InChIKey of 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The InChIKey is FOJGACLSTLBKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2S/c10-9(11,12)4-16-8-2-7(15)5(3-14)1-6(8)13/h1-2H,4,15H2.
What are the key properties of 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile has a molecular weight of 358.13 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-iodo-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile is sourced from PubChem (CID 23653075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).