acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine

C13H18F3N3O — CID 174729995

IUPACacetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine
SMILESCC#N.CCCCOc1nc(C(F)(F)F)ccc1NC
InChIInChI=1S/C11H15F3N2O.C2H3N/c1-3-4-7-17-10-8(15-2)5-6-9(16-10)11(12,13)14;1-2-3/h5-6,15H,3-4,7H2,1-2H3;1H3
InChIKeyTZAWUWBPKFNRPK-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.85
Rot. Bonds5

About acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine

acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine (PubChem CID 174729995) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Nameacetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine
PubChem CID174729995
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Nameacetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine
SMILESCC#N.CCCCOc1nc(C(F)(F)F)ccc1NC
InChIInChI=1S/C11H15F3N2O.C2H3N/c1-3-4-7-17-10-8(15-2)5-6-9(16-10)11(12,13)14;1-2-3/h5-6,15H,3-4,7H2,1-2H3;1H3
InChIKeyTZAWUWBPKFNRPK-UHFFFAOYSA-N
XLogP3.85
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-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 acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine (CID 174729995) is acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine is CC#N.CCCCOc1nc(C(F)(F)F)ccc1NC.
What is the InChIKey of acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is TZAWUWBPKFNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O.C2H3N/c1-3-4-7-17-10-8(15-2)5-6-9(16-10)11(12,13)14;1-2-3/h5-6,15H,3-4,7H2,1-2H3;1H3.
What are the key properties of acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine?
acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 289.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-butoxy-N-methyl-6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 174729995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).