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

C7H15ClF2NO2PS — CID 91752203

IUPACN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine
SMILESCCCCNP(=S)(OC)OC(F)(F)CCl
InChIInChI=1S/C7H15ClF2NO2PS/c1-3-4-5-11-14(15,12-2)13-7(9,10)6-8/h3-6H2,1-2H3,(H,11,15)
InChIKeyLXXYRZDQBNWFTE-UHFFFAOYSA-N
MW281.69 g/mol
LogP3.10
Rot. Bonds8

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

N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine (PubChem CID 91752203) has the molecular formula C7H15ClF2NO2PS and a molecular weight of 281.69 g/mol. Its IUPAC name is N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine
PubChem CID91752203
Molecular FormulaC7H15ClF2NO2PS
Molecular Weight281.69 g/mol
Exact Mass281.02
IUPAC NameN-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine
SMILESCCCCNP(=S)(OC)OC(F)(F)CCl
InChIInChI=1S/C7H15ClF2NO2PS/c1-3-4-5-11-14(15,12-2)13-7(9,10)6-8/h3-6H2,1-2H3,(H,11,15)
InChIKeyLXXYRZDQBNWFTE-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 53.10
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine?
The IUPAC name of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine (CID 91752203) is N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine.
What is the SMILES notation for N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine?
The canonical SMILES for N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine is CCCCNP(=S)(OC)OC(F)(F)CCl.
What is the InChIKey of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine?
The InChIKey is LXXYRZDQBNWFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClF2NO2PS/c1-3-4-5-11-14(15,12-2)13-7(9,10)6-8/h3-6H2,1-2H3,(H,11,15).
What are the key properties of N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine?
N-[(2-chloro-1,1-difluoroethoxy)-methoxyphosphinothioyl]butan-1-amine has a molecular weight of 281.69 g/mol, XLogP of 3.10, 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]butan-1-amine is sourced from PubChem (CID 91752203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).