2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

C10H8ClF3N2S — CID 103371129

IUPAC2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CSc1c(N)cccc1Cl)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2S/c11-7-2-1-3-8(16)9(7)17-5-6(4-15)10(12,13)14/h1-3,6H,5,16H2
InChIKeyHJLDJUDSEDJBNO-UHFFFAOYSA-N
MW280.70 g/mol
LogP3.72
Rot. Bonds3

About 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371129) has the molecular formula C10H8ClF3N2S and a molecular weight of 280.70 g/mol. Its IUPAC name is 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371129
Molecular FormulaC10H8ClF3N2S
Molecular Weight280.70 g/mol
Exact Mass280.00
IUPAC Name2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CSc1c(N)cccc1Cl)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2S/c11-7-2-1-3-8(16)9(7)17-5-6(4-15)10(12,13)14/h1-3,6H,5,16H2
InChIKeyHJLDJUDSEDJBNO-UHFFFAOYSA-N
XLogP3.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (CID 103371129) is 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is N#CC(CSc1c(N)cccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is HJLDJUDSEDJBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2S/c11-7-2-1-3-8(16)9(7)17-5-6(4-15)10(12,13)14/h1-3,6H,5,16H2.
What are the key properties of 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 280.70 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).