3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine

C8H14F3N — CID 106547253

IUPAC3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine
SMILESCC(C)=CCNCCC(F)(F)F
InChIInChI=1S/C8H14F3N/c1-7(2)3-5-12-6-4-8(9,10)11/h3,12H,4-6H2,1-2H3
InChIKeyTZIXFRHIADHPNO-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.49
Rot. Bonds4

About 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine

3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine (PubChem CID 106547253) has the molecular formula C8H14F3N and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine
PubChem CID106547253
Molecular FormulaC8H14F3N
Molecular Weight181.20 g/mol
Exact Mass181.11
IUPAC Name3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine
SMILESCC(C)=CCNCCC(F)(F)F
InChIInChI=1S/C8H14F3N/c1-7(2)3-5-12-6-4-8(9,10)11/h3,12H,4-6H2,1-2H3
InChIKeyTZIXFRHIADHPNO-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine (CID 106547253) is 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine is CC(C)=CCNCCC(F)(F)F.
What is the InChIKey of 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine?
The InChIKey is TZIXFRHIADHPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N/c1-7(2)3-5-12-6-4-8(9,10)11/h3,12H,4-6H2,1-2H3.
What are the key properties of 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine?
3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine has a molecular weight of 181.20 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine is sourced from PubChem (CID 106547253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).