2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine

C8H14F3NO — CID 106706231

IUPAC2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
SMILESC=CC(C)(CN)COCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-3-7(2,4-12)5-13-6-8(9,10)11/h3H,1,4-6,12H2,2H3
InChIKeyYKGQZRNOZYOXGC-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.72
Rot. Bonds5

About 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine

2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine (PubChem CID 106706231) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
PubChem CID106706231
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine
SMILESC=CC(C)(CN)COCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-3-7(2,4-12)5-13-6-8(9,10)11/h3H,1,4-6,12H2,2H3
InChIKeyYKGQZRNOZYOXGC-UHFFFAOYSA-N
XLogP1.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.72
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-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine (CID 106706231) is 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine is C=CC(C)(CN)COCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
The InChIKey is YKGQZRNOZYOXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-3-7(2,4-12)5-13-6-8(9,10)11/h3H,1,4-6,12H2,2H3.
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine?
2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine has a molecular weight of 197.20 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethoxymethyl)but-3-en-1-amine is sourced from PubChem (CID 106706231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).