4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine

C8H17F3N2O2 — CID 66268626

IUPAC4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine
SMILESCOC(CC(CN)NCC(F)(F)F)OC
InChIInChI=1S/C8H17F3N2O2/c1-14-7(15-2)3-6(4-12)13-5-8(9,10)11/h6-7,13H,3-5,12H2,1-2H3
InChIKeyYJNPEXMQJKPUTF-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.47
Rot. Bonds7

About 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine

4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine (PubChem CID 66268626) has the molecular formula C8H17F3N2O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine
PubChem CID66268626
Molecular FormulaC8H17F3N2O2
Molecular Weight230.23 g/mol
Exact Mass230.12
IUPAC Name4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine
SMILESCOC(CC(CN)NCC(F)(F)F)OC
InChIInChI=1S/C8H17F3N2O2/c1-14-7(15-2)3-6(4-12)13-5-8(9,10)11/h6-7,13H,3-5,12H2,1-2H3
InChIKeyYJNPEXMQJKPUTF-UHFFFAOYSA-N
XLogP0.47
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine (CID 66268626) is 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine is COC(CC(CN)NCC(F)(F)F)OC.
What is the InChIKey of 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
The InChIKey is YJNPEXMQJKPUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O2/c1-14-7(15-2)3-6(4-12)13-5-8(9,10)11/h6-7,13H,3-5,12H2,1-2H3.
What are the key properties of 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine?
4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine has a molecular weight of 230.23 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-N-(2,2,2-trifluoroethyl)butane-1,2-diamine is sourced from PubChem (CID 66268626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).