4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine

C8H14F3NO2 — CID 126578081

IUPAC4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine
SMILESNCCCCC1(C(F)(F)F)OCCO1
InChIInChI=1S/C8H14F3NO2/c9-8(10,11)7(3-1-2-4-12)13-5-6-14-7/h1-6,12H2
InChIKeyIZFODPCSYLYSGP-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.42
Rot. Bonds4

About 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine

4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine (PubChem CID 126578081) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine
PubChem CID126578081
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine
SMILESNCCCCC1(C(F)(F)F)OCCO1
InChIInChI=1S/C8H14F3NO2/c9-8(10,11)7(3-1-2-4-12)13-5-6-14-7/h1-6,12H2
InChIKeyIZFODPCSYLYSGP-UHFFFAOYSA-N
XLogP1.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]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 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine?
The IUPAC name of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine (CID 126578081) is 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine?
The canonical SMILES for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine is NCCCCC1(C(F)(F)F)OCCO1.
What is the InChIKey of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine?
The InChIKey is IZFODPCSYLYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c9-8(10,11)7(3-1-2-4-12)13-5-6-14-7/h1-6,12H2.
What are the key properties of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine?
4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine has a molecular weight of 213.20 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butan-1-amine is sourced from PubChem (CID 126578081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).