4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine

C8H17F3N2O — CID 63227805

IUPAC4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
SMILESCOCCC(N)CNCCC(F)(F)F
InChIInChI=1S/C8H17F3N2O/c1-14-5-2-7(12)6-13-4-3-8(9,10)11/h7,13H,2-6,12H2,1H3
InChIKeyUCHUFFOQPBFHJN-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.89
Rot. Bonds7

About 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine

4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine (PubChem CID 63227805) has the molecular formula C8H17F3N2O and a molecular weight of 214.23 g/mol. Its IUPAC name is 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
PubChem CID63227805
Molecular FormulaC8H17F3N2O
Molecular Weight214.23 g/mol
Exact Mass214.13
IUPAC Name4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
SMILESCOCCC(N)CNCCC(F)(F)F
InChIInChI=1S/C8H17F3N2O/c1-14-5-2-7(12)6-13-4-3-8(9,10)11/h7,13H,2-6,12H2,1H3
InChIKeyUCHUFFOQPBFHJN-UHFFFAOYSA-N
XLogP0.89
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The IUPAC name of 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine (CID 63227805) is 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine.
What is the SMILES notation for 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The canonical SMILES for 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine is COCCC(N)CNCCC(F)(F)F.
What is the InChIKey of 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The InChIKey is UCHUFFOQPBFHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O/c1-14-5-2-7(12)6-13-4-3-8(9,10)11/h7,13H,2-6,12H2,1H3.
What are the key properties of 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine has a molecular weight of 214.23 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine is sourced from PubChem (CID 63227805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).