N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine

C13H24F3NO — CID 126707614

IUPACN,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine
SMILESC=C(C)C(CN(C)CCC)OC(C)(C)C(F)(F)F
InChIInChI=1S/C13H24F3NO/c1-7-8-17(6)9-11(10(2)3)18-12(4,5)13(14,15)16/h11H,2,7-9H2,1,3-6H3
InChIKeyGANDAKLWQHANSF-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.63
Rot. Bonds7

About N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine

N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine (PubChem CID 126707614) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine
PubChem CID126707614
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC NameN,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine
SMILESC=C(C)C(CN(C)CCC)OC(C)(C)C(F)(F)F
InChIInChI=1S/C13H24F3NO/c1-7-8-17(6)9-11(10(2)3)18-12(4,5)13(14,15)16/h11H,2,7-9H2,1,3-6H3
InChIKeyGANDAKLWQHANSF-UHFFFAOYSA-N
XLogP3.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
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 N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine?
The IUPAC name of N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine (CID 126707614) is N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine.
What is the SMILES notation for N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine?
The canonical SMILES for N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine is C=C(C)C(CN(C)CCC)OC(C)(C)C(F)(F)F.
What is the InChIKey of N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine?
The InChIKey is GANDAKLWQHANSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-7-8-17(6)9-11(10(2)3)18-12(4,5)13(14,15)16/h11H,2,7-9H2,1,3-6H3.
What are the key properties of N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine?
N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine has a molecular weight of 267.33 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-propyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybut-3-en-1-amine is sourced from PubChem (CID 126707614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).