2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H16F3NO — CID 76946772

IUPAC2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC=CCOC(C)CNCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-4-5-14-8(2)6-13-7-9(10,11)12/h3-4,8,13H,5-7H2,1-2H3
InChIKeyCXWGSAQZJSYNQE-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.12
Rot. Bonds6

About 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 76946772) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID76946772
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC=CCOC(C)CNCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-4-5-14-8(2)6-13-7-9(10,11)12/h3-4,8,13H,5-7H2,1-2H3
InChIKeyCXWGSAQZJSYNQE-UHFFFAOYSA-N
XLogP2.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.12
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 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 76946772) is 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is CC=CCOC(C)CNCC(F)(F)F.
What is the InChIKey of 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is CXWGSAQZJSYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-3-4-5-14-8(2)6-13-7-9(10,11)12/h3-4,8,13H,5-7H2,1-2H3.
What are the key properties of 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 211.23 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 76946772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).