1,1-difluoro-2-methoxybutane-1,4-diamine

C5H12F2N2O — CID 90445654

IUPAC1,1-difluoro-2-methoxybutane-1,4-diamine
SMILESCOC(CCN)C(N)(F)F
InChIInChI=1S/C5H12F2N2O/c1-10-4(2-3-8)5(6,7)9/h4H,2-3,8-9H2,1H3
InChIKeyYJTPVHLRMDILRI-UHFFFAOYSA-N
MW154.16 g/mol
LogP-0.10
Rot. Bonds4

About 1,1-difluoro-2-methoxybutane-1,4-diamine

1,1-difluoro-2-methoxybutane-1,4-diamine (PubChem CID 90445654) has the molecular formula C5H12F2N2O and a molecular weight of 154.16 g/mol. Its IUPAC name is 1,1-difluoro-2-methoxybutane-1,4-diamine.

Molecular Properties

Compound Name1,1-difluoro-2-methoxybutane-1,4-diamine
PubChem CID90445654
Molecular FormulaC5H12F2N2O
Molecular Weight154.16 g/mol
Exact Mass154.09
IUPAC Name1,1-difluoro-2-methoxybutane-1,4-diamine
SMILESCOC(CCN)C(N)(F)F
InChIInChI=1S/C5H12F2N2O/c1-10-4(2-3-8)5(6,7)9/h4H,2-3,8-9H2,1H3
InChIKeyYJTPVHLRMDILRI-UHFFFAOYSA-N
XLogP-0.10
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methoxybutane-1,4-diamine?
The IUPAC name of 1,1-difluoro-2-methoxybutane-1,4-diamine (CID 90445654) is 1,1-difluoro-2-methoxybutane-1,4-diamine.
What is the SMILES notation for 1,1-difluoro-2-methoxybutane-1,4-diamine?
The canonical SMILES for 1,1-difluoro-2-methoxybutane-1,4-diamine is COC(CCN)C(N)(F)F.
What is the InChIKey of 1,1-difluoro-2-methoxybutane-1,4-diamine?
The InChIKey is YJTPVHLRMDILRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12F2N2O/c1-10-4(2-3-8)5(6,7)9/h4H,2-3,8-9H2,1H3.
What are the key properties of 1,1-difluoro-2-methoxybutane-1,4-diamine?
1,1-difluoro-2-methoxybutane-1,4-diamine has a molecular weight of 154.16 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methoxybutane-1,4-diamine is sourced from PubChem (CID 90445654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).