1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine

C8H17F3N2O — CID 123233577

IUPAC1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine
SMILESCOC(NCC(F)(F)F)C(N)C(C)C
InChIInChI=1S/C8H17F3N2O/c1-5(2)6(12)7(14-3)13-4-8(9,10)11/h5-7,13H,4,12H2,1-3H3
InChIKeyBQWBZLNPUQYGJB-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.09
Rot. Bonds5

About 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine

1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine (PubChem CID 123233577) has the molecular formula C8H17F3N2O and a molecular weight of 214.23 g/mol. Its IUPAC name is 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine
PubChem CID123233577
Molecular FormulaC8H17F3N2O
Molecular Weight214.23 g/mol
Exact Mass214.13
IUPAC Name1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine
SMILESCOC(NCC(F)(F)F)C(N)C(C)C
InChIInChI=1S/C8H17F3N2O/c1-5(2)6(12)7(14-3)13-4-8(9,10)11/h5-7,13H,4,12H2,1-3H3
InChIKeyBQWBZLNPUQYGJB-UHFFFAOYSA-N
XLogP1.09
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
The IUPAC name of 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine (CID 123233577) is 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine.
What is the SMILES notation for 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
The canonical SMILES for 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine is COC(NCC(F)(F)F)C(N)C(C)C.
What is the InChIKey of 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
The InChIKey is BQWBZLNPUQYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O/c1-5(2)6(12)7(14-3)13-4-8(9,10)11/h5-7,13H,4,12H2,1-3H3.
What are the key properties of 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine has a molecular weight of 214.23 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine is sourced from PubChem (CID 123233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).