2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine

C8H18F2N2O2 — CID 115406378

IUPAC2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine
SMILESCOC(CC(CN)NCC(F)F)OC
InChIInChI=1S/C8H18F2N2O2/c1-13-8(14-2)3-6(4-11)12-5-7(9)10/h6-8,12H,3-5,11H2,1-2H3
InChIKeyATMWZODTVLVJFQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.18
Rot. Bonds8

About 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine

2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine (PubChem CID 115406378) has the molecular formula C8H18F2N2O2 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine
PubChem CID115406378
Molecular FormulaC8H18F2N2O2
Molecular Weight212.24 g/mol
Exact Mass212.13
IUPAC Name2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine
SMILESCOC(CC(CN)NCC(F)F)OC
InChIInChI=1S/C8H18F2N2O2/c1-13-8(14-2)3-6(4-11)12-5-7(9)10/h6-8,12H,3-5,11H2,1-2H3
InChIKeyATMWZODTVLVJFQ-UHFFFAOYSA-N
XLogP0.18
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.18
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 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine?
The IUPAC name of 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine (CID 115406378) is 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine.
What is the SMILES notation for 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine?
The canonical SMILES for 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine is COC(CC(CN)NCC(F)F)OC.
What is the InChIKey of 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine?
The InChIKey is ATMWZODTVLVJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F2N2O2/c1-13-8(14-2)3-6(4-11)12-5-7(9)10/h6-8,12H,3-5,11H2,1-2H3.
What are the key properties of 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine?
2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine has a molecular weight of 212.24 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2-difluoroethyl)-4,4-dimethoxybutane-1,2-diamine is sourced from PubChem (CID 115406378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).