3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine

C9H16F3N — CID 103522617

IUPAC3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine
SMILESCC(C)=CCNC(C)CC(F)(F)F
InChIInChI=1S/C9H16F3N/c1-7(2)4-5-13-8(3)6-9(10,11)12/h4,8,13H,5-6H2,1-3H3
InChIKeyLUOMHDQAPPBGFB-UHFFFAOYSA-N
MW195.23 g/mol
LogP2.88
Rot. Bonds4

About 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine

3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine (PubChem CID 103522617) has the molecular formula C9H16F3N and a molecular weight of 195.23 g/mol. Its IUPAC name is 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine
PubChem CID103522617
Molecular FormulaC9H16F3N
Molecular Weight195.23 g/mol
Exact Mass195.12
IUPAC Name3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine
SMILESCC(C)=CCNC(C)CC(F)(F)F
InChIInChI=1S/C9H16F3N/c1-7(2)4-5-13-8(3)6-9(10,11)12/h4,8,13H,5-6H2,1-3H3
InChIKeyLUOMHDQAPPBGFB-UHFFFAOYSA-N
XLogP2.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-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-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine (CID 103522617) is 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine is CC(C)=CCNC(C)CC(F)(F)F.
What is the InChIKey of 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine?
The InChIKey is LUOMHDQAPPBGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N/c1-7(2)4-5-13-8(3)6-9(10,11)12/h4,8,13H,5-6H2,1-3H3.
What are the key properties of 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine?
3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine has a molecular weight of 195.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4,4,4-trifluorobutan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 103522617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).