3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine

C12H24F3NO2 — CID 114228702

IUPAC3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine
SMILESCCCNC(COCCC(F)(F)F)C(C)(C)OC
InChIInChI=1S/C12H24F3NO2/c1-5-7-16-10(11(2,3)17-4)9-18-8-6-12(13,14)15/h10,16H,5-9H2,1-4H3
InChIKeyDKXIUYHFGSKJTF-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.75
Rot. Bonds9

About 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine

3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine (PubChem CID 114228702) has the molecular formula C12H24F3NO2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine
PubChem CID114228702
Molecular FormulaC12H24F3NO2
Molecular Weight271.32 g/mol
Exact Mass271.18
IUPAC Name3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine
SMILESCCCNC(COCCC(F)(F)F)C(C)(C)OC
InChIInChI=1S/C12H24F3NO2/c1-5-7-16-10(11(2,3)17-4)9-18-8-6-12(13,14)15/h10,16H,5-9H2,1-4H3
InChIKeyDKXIUYHFGSKJTF-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine?
The IUPAC name of 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine (CID 114228702) is 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine.
What is the SMILES notation for 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine?
The canonical SMILES for 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine is CCCNC(COCCC(F)(F)F)C(C)(C)OC.
What is the InChIKey of 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine?
The InChIKey is DKXIUYHFGSKJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO2/c1-5-7-16-10(11(2,3)17-4)9-18-8-6-12(13,14)15/h10,16H,5-9H2,1-4H3.
What are the key properties of 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine?
3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine has a molecular weight of 271.32 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-N-propyl-1-(3,3,3-trifluoropropoxy)butan-2-amine is sourced from PubChem (CID 114228702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).