N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine

C8H17ClF2NO2PS — CID 91752199

IUPACN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine
SMILESCCC(CC)NP(=S)(OC)OC(F)(F)CCl
InChIInChI=1S/C8H17ClF2NO2PS/c1-4-7(5-2)12-15(16,13-3)14-8(10,11)6-9/h7H,4-6H2,1-3H3,(H,12,16)
InChIKeyAEFUQFDCGMMPQM-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.48
Rot. Bonds8

About N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine

N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine (PubChem CID 91752199) 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-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine
PubChem CID91752199
Molecular FormulaC8H17ClF2NO2PS
Molecular Weight295.72 g/mol
Exact Mass295.04
IUPAC NameN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine
SMILESCCC(CC)NP(=S)(OC)OC(F)(F)CCl
InChIInChI=1S/C8H17ClF2NO2PS/c1-4-7(5-2)12-15(16,13-3)14-8(10,11)6-9/h7H,4-6H2,1-3H3,(H,12,16)
InChIKeyAEFUQFDCGMMPQM-UHFFFAOYSA-N
XLogP3.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine?
The IUPAC name of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine (CID 91752199) is N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine.
What is the SMILES notation for N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine?
The canonical SMILES for N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine is CCC(CC)NP(=S)(OC)OC(F)(F)CCl.
What is the InChIKey of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine?
The InChIKey is AEFUQFDCGMMPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClF2NO2PS/c1-4-7(5-2)12-15(16,13-3)14-8(10,11)6-9/h7H,4-6H2,1-3H3,(H,12,16).
What are the key properties of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine?
N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]pentan-3-amine has a molecular weight of 295.72 g/mol, XLogP of 3.48, 8 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-3-amine is sourced from PubChem (CID 91752199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).