2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine

C12H18F3NO — CID 90976940

IUPAC2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine
SMILESC=CC(C)C(C=CC(C)C(F)(F)F)=CNOC
InChIInChI=1S/C12H18F3NO/c1-5-9(2)11(8-16-17-4)7-6-10(3)12(13,14)15/h5-10,16H,1H2,2-4H3
InChIKeyGRPHXFGWLFLOEJ-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.60
Rot. Bonds6

About 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine

2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine (PubChem CID 90976940) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine
PubChem CID90976940
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine
SMILESC=CC(C)C(C=CC(C)C(F)(F)F)=CNOC
InChIInChI=1S/C12H18F3NO/c1-5-9(2)11(8-16-17-4)7-6-10(3)12(13,14)15/h5-10,16H,1H2,2-4H3
InChIKeyGRPHXFGWLFLOEJ-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine?
The IUPAC name of 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine (CID 90976940) is 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine.
What is the SMILES notation for 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine?
The canonical SMILES for 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine is C=CC(C)C(C=CC(C)C(F)(F)F)=CNOC.
What is the InChIKey of 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine?
The InChIKey is GRPHXFGWLFLOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-5-9(2)11(8-16-17-4)7-6-10(3)12(13,14)15/h5-10,16H,1H2,2-4H3.
What are the key properties of 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine?
2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine has a molecular weight of 249.28 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-6,6,6-trifluoro-N-methoxy-5-methylhexa-1,3-dien-1-amine is sourced from PubChem (CID 90976940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).