4-(difluoromethoxy)butan-1-amine

C5H11F2NO — CID 84716194

IUPAC4-(difluoromethoxy)butan-1-amine
SMILESNCCCCOC(F)F
InChIInChI=1S/C5H11F2NO/c6-5(7)9-4-2-1-3-8/h5H,1-4,8H2
InChIKeyKEZHPIGDUCLOEM-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.96
Rot. Bonds5

About 4-(difluoromethoxy)butan-1-amine

4-(difluoromethoxy)butan-1-amine (PubChem CID 84716194) has the molecular formula C5H11F2NO and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-(difluoromethoxy)butan-1-amine.

Molecular Properties

Compound Name4-(difluoromethoxy)butan-1-amine
PubChem CID84716194
Molecular FormulaC5H11F2NO
Molecular Weight139.15 g/mol
Exact Mass139.08
IUPAC Name4-(difluoromethoxy)butan-1-amine
SMILESNCCCCOC(F)F
InChIInChI=1S/C5H11F2NO/c6-5(7)9-4-2-1-3-8/h5H,1-4,8H2
InChIKeyKEZHPIGDUCLOEM-UHFFFAOYSA-N
XLogP0.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)butan-1-amine?
The IUPAC name of 4-(difluoromethoxy)butan-1-amine (CID 84716194) is 4-(difluoromethoxy)butan-1-amine.
What is the SMILES notation for 4-(difluoromethoxy)butan-1-amine?
The canonical SMILES for 4-(difluoromethoxy)butan-1-amine is NCCCCOC(F)F.
What is the InChIKey of 4-(difluoromethoxy)butan-1-amine?
The InChIKey is KEZHPIGDUCLOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F2NO/c6-5(7)9-4-2-1-3-8/h5H,1-4,8H2.
What are the key properties of 4-(difluoromethoxy)butan-1-amine?
4-(difluoromethoxy)butan-1-amine has a molecular weight of 139.15 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)butan-1-amine is sourced from PubChem (CID 84716194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).