(E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine

C7H12F3NO — CID 82953913

IUPAC(E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine
SMILESNC/C=C/COCCC(F)(F)F
InChIInChI=1S/C7H12F3NO/c8-7(9,10)3-6-12-5-2-1-4-11/h1-2H,3-6,11H2/b2-1+
InChIKeyLOGYEOMSCLXTDE-OWOJBTEDSA-N
MW183.17 g/mol
LogP1.47
Rot. Bonds5

About (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine

(E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine (PubChem CID 82953913) has the molecular formula C7H12F3NO and a molecular weight of 183.17 g/mol. Its IUPAC name is (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine
PubChem CID82953913
Molecular FormulaC7H12F3NO
Molecular Weight183.17 g/mol
Exact Mass183.09
IUPAC Name(E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine
SMILESNC/C=C/COCCC(F)(F)F
InChIInChI=1S/C7H12F3NO/c8-7(9,10)3-6-12-5-2-1-4-11/h1-2H,3-6,11H2/b2-1+
InChIKeyLOGYEOMSCLXTDE-OWOJBTEDSA-N
XLogP1.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine?
The IUPAC name of (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine (CID 82953913) is (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine.
What is the SMILES notation for (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine?
The canonical SMILES for (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine is NC/C=C/COCCC(F)(F)F.
What is the InChIKey of (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine?
The InChIKey is LOGYEOMSCLXTDE-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H12F3NO/c8-7(9,10)3-6-12-5-2-1-4-11/h1-2H,3-6,11H2/b2-1+.
What are the key properties of (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine?
(E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine has a molecular weight of 183.17 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3,3-trifluoropropoxy)but-2-en-1-amine is sourced from PubChem (CID 82953913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).