2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine

C11H11F3N2O2 — CID 82954796

IUPAC2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COCCC(F)(F)F)nc2c1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)3-4-17-6-10-16-8-5-7(15)1-2-9(8)18-10/h1-2,5H,3-4,6,15H2
InChIKeyBPPBGZPGOZVJLB-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.88
Rot. Bonds4

About 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine

2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine (PubChem CID 82954796) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine
PubChem CID82954796
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COCCC(F)(F)F)nc2c1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)3-4-17-6-10-16-8-5-7(15)1-2-9(8)18-10/h1-2,5H,3-4,6,15H2
InChIKeyBPPBGZPGOZVJLB-UHFFFAOYSA-N
XLogP2.88
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-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 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine (CID 82954796) is 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(COCCC(F)(F)F)nc2c1.
What is the InChIKey of 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine?
The InChIKey is BPPBGZPGOZVJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)3-4-17-6-10-16-8-5-7(15)1-2-9(8)18-10/h1-2,5H,3-4,6,15H2.
What are the key properties of 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine?
2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine has a molecular weight of 260.21 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 82954796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).