N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine

C13H14BrF3N2O — CID 134197663

IUPACN-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine
SMILESCCCCNC(c1noc2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O/c1-2-3-6-18-12(13(15,16)17)11-9-5-4-8(14)7-10(9)20-19-11/h4-5,7,12,18H,2-3,6H2,1H3
InChIKeyXDJKKFXOENZVJK-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.58
Rot. Bonds5

About N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine

N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine (PubChem CID 134197663) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine.

Molecular Properties

Compound NameN-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine
PubChem CID134197663
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC NameN-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine
SMILESCCCCNC(c1noc2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O/c1-2-3-6-18-12(13(15,16)17)11-9-5-4-8(14)7-10(9)20-19-11/h4-5,7,12,18H,2-3,6H2,1H3
InChIKeyXDJKKFXOENZVJK-UHFFFAOYSA-N
XLogP4.58
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]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 N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine?
The IUPAC name of N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine (CID 134197663) is N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine.
What is the SMILES notation for N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine?
The canonical SMILES for N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine is CCCCNC(c1noc2cc(Br)ccc12)C(F)(F)F.
What is the InChIKey of N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine?
The InChIKey is XDJKKFXOENZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c1-2-3-6-18-12(13(15,16)17)11-9-5-4-8(14)7-10(9)20-19-11/h4-5,7,12,18H,2-3,6H2,1H3.
What are the key properties of N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine?
N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine has a molecular weight of 351.17 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-1,2-benzoxazol-3-yl)-2,2,2-trifluoroethyl]butan-1-amine is sourced from PubChem (CID 134197663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).