1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine

C15H32F2NO2P — CID 166800802

IUPAC1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine
SMILESCC(C)CCCOCCOCCNC(C(C)C)C(F)(F)P
InChIInChI=1S/C15H32F2NO2P/c1-12(2)6-5-8-19-10-11-20-9-7-18-14(13(3)4)15(16,17)21/h12-14,18H,5-11,21H2,1-4H3
InChIKeyFQMIGQHXAHMLMK-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.54
Rot. Bonds13

About 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine

1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine (PubChem CID 166800802) has the molecular formula C15H32F2NO2P and a molecular weight of 327.40 g/mol. Its IUPAC name is 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine.

Molecular Properties

Compound Name1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine
PubChem CID166800802
Molecular FormulaC15H32F2NO2P
Molecular Weight327.40 g/mol
Exact Mass327.21
IUPAC Name1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine
SMILESCC(C)CCCOCCOCCNC(C(C)C)C(F)(F)P
InChIInChI=1S/C15H32F2NO2P/c1-12(2)6-5-8-19-10-11-20-9-7-18-14(13(3)4)15(16,17)21/h12-14,18H,5-11,21H2,1-4H3
InChIKeyFQMIGQHXAHMLMK-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine?
The IUPAC name of 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine (CID 166800802) is 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine.
What is the SMILES notation for 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine?
The canonical SMILES for 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine is CC(C)CCCOCCOCCNC(C(C)C)C(F)(F)P.
What is the InChIKey of 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine?
The InChIKey is FQMIGQHXAHMLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32F2NO2P/c1-12(2)6-5-8-19-10-11-20-9-7-18-14(13(3)4)15(16,17)21/h12-14,18H,5-11,21H2,1-4H3.
What are the key properties of 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine?
1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine has a molecular weight of 327.40 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-phosphanylbutan-2-amine is sourced from PubChem (CID 166800802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).