3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine

C9H18F3NO — CID 62504677

IUPAC3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
SMILESCC(C)C(CN)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-7(2)8(5-13)3-4-14-6-9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyTWYDINWOUCTXNL-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.19
Rot. Bonds6

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

3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine (PubChem CID 62504677) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
PubChem CID62504677
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
SMILESCC(C)C(CN)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-7(2)8(5-13)3-4-14-6-9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyTWYDINWOUCTXNL-UHFFFAOYSA-N
XLogP2.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The IUPAC name of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine (CID 62504677) is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The canonical SMILES for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine is CC(C)C(CN)CCOCC(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The InChIKey is TWYDINWOUCTXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-7(2)8(5-13)3-4-14-6-9(10,11)12/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine has a molecular weight of 213.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine is sourced from PubChem (CID 62504677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).