2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride

C11H9ClF5NOS — CID 142404702

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride
SMILESCCCN(CC(=O)Cl)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9ClF5NOS/c1-2-3-18(4-5(12)19)20-11-9(16)7(14)6(13)8(15)10(11)17/h2-4H2,1H3
InChIKeyDDPDRNWLFJTKSG-UHFFFAOYSA-N
MW333.71 g/mol
LogP3.87
Rot. Bonds6

About 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride

2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride (PubChem CID 142404702) has the molecular formula C11H9ClF5NOS and a molecular weight of 333.71 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride
PubChem CID142404702
Molecular FormulaC11H9ClF5NOS
Molecular Weight333.71 g/mol
Exact Mass333.00
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride
SMILESCCCN(CC(=O)Cl)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9ClF5NOS/c1-2-3-18(4-5(12)19)20-11-9(16)7(14)6(13)8(15)10(11)17/h2-4H2,1H3
InChIKeyDDPDRNWLFJTKSG-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.71
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride (CID 142404702) is 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride is CCCN(CC(=O)Cl)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride?
The InChIKey is DDPDRNWLFJTKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF5NOS/c1-2-3-18(4-5(12)19)20-11-9(16)7(14)6(13)8(15)10(11)17/h2-4H2,1H3.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride?
2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride has a molecular weight of 333.71 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride is sourced from PubChem (CID 142404702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).