3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine

C7H14F3NO — CID 123923046

IUPAC3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCC(C)CC(N)OCC(F)(F)F
InChIInChI=1S/C7H14F3NO/c1-5(2)3-6(11)12-4-7(8,9)10/h5-6H,3-4,11H2,1-2H3
InChIKeyXTRZHYLHPCSPMK-UHFFFAOYSA-N
MW185.19 g/mol
LogP1.90
Rot. Bonds4

About 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine

3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 123923046) has the molecular formula C7H14F3NO and a molecular weight of 185.19 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID123923046
Molecular FormulaC7H14F3NO
Molecular Weight185.19 g/mol
Exact Mass185.10
IUPAC Name3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCC(C)CC(N)OCC(F)(F)F
InChIInChI=1S/C7H14F3NO/c1-5(2)3-6(11)12-4-7(8,9)10/h5-6H,3-4,11H2,1-2H3
InChIKeyXTRZHYLHPCSPMK-UHFFFAOYSA-N
XLogP1.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine (CID 123923046) is 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine is CC(C)CC(N)OCC(F)(F)F.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is XTRZHYLHPCSPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO/c1-5(2)3-6(11)12-4-7(8,9)10/h5-6H,3-4,11H2,1-2H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine?
3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 185.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 123923046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).