N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine

C8H17ClF2NO2PS — CID 91752212

IUPACN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine
SMILESCCCCCNP(=S)(OC)OC(F)(F)CCl
InChIInChI=1S/C8H17ClF2NO2PS/c1-3-4-5-6-12-15(16,13-2)14-8(10,11)7-9/h3-7H2,1-2H3,(H,12,16)
InChIKeyIBIMROVJNXHMJB-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.49
Rot. Bonds9

About N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine

N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine (PubChem CID 91752212) has the molecular formula C8H17ClF2NO2PS and a molecular weight of 295.72 g/mol. Its IUPAC name is N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine
PubChem CID91752212
Molecular FormulaC8H17ClF2NO2PS
Molecular Weight295.72 g/mol
Exact Mass295.04
IUPAC NameN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine
SMILESCCCCCNP(=S)(OC)OC(F)(F)CCl
InChIInChI=1S/C8H17ClF2NO2PS/c1-3-4-5-6-12-15(16,13-2)14-8(10,11)7-9/h3-7H2,1-2H3,(H,12,16)
InChIKeyIBIMROVJNXHMJB-UHFFFAOYSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine 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 N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine?
The IUPAC name of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine (CID 91752212) is N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine.
What is the SMILES notation for N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine?
The canonical SMILES for N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine is CCCCCNP(=S)(OC)OC(F)(F)CCl.
What is the InChIKey of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine?
The InChIKey is IBIMROVJNXHMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClF2NO2PS/c1-3-4-5-6-12-15(16,13-2)14-8(10,11)7-9/h3-7H2,1-2H3,(H,12,16).
What are the key properties of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine?
N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine has a molecular weight of 295.72 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-1-amine is sourced from PubChem (CID 91752212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).