4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine

C7H12F3NO — CID 77102471

IUPAC4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine
SMILESCC(OCC=CCN)C(F)(F)F
InChIInChI=1S/C7H12F3NO/c1-6(7(8,9)10)12-5-3-2-4-11/h2-3,6H,4-5,11H2,1H3
InChIKeyOVYLTHARWQSPAR-UHFFFAOYSA-N
MW183.17 g/mol
LogP1.47
Rot. Bonds4

About 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine

4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine (PubChem CID 77102471) has the molecular formula C7H12F3NO and a molecular weight of 183.17 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine
PubChem CID77102471
Molecular FormulaC7H12F3NO
Molecular Weight183.17 g/mol
Exact Mass183.09
IUPAC Name4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine
SMILESCC(OCC=CCN)C(F)(F)F
InChIInChI=1S/C7H12F3NO/c1-6(7(8,9)10)12-5-3-2-4-11/h2-3,6H,4-5,11H2,1H3
InChIKeyOVYLTHARWQSPAR-UHFFFAOYSA-N
XLogP1.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine (CID 77102471) is 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine is CC(OCC=CCN)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine?
The InChIKey is OVYLTHARWQSPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO/c1-6(7(8,9)10)12-5-3-2-4-11/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine?
4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine has a molecular weight of 183.17 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yloxy)but-2-en-1-amine is sourced from PubChem (CID 77102471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).