4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine

C12H13F3N2O — CID 81197499

IUPAC4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
SMILESCC(N)CCc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C12H13F3N2O/c1-7(16)2-5-11-17-9-6-8(12(13,14)15)3-4-10(9)18-11/h3-4,6-7H,2,5,16H2,1H3
InChIKeyBRGKRLDUJYXYBP-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.13
Rot. Bonds3

About 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine

4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine (PubChem CID 81197499) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
PubChem CID81197499
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
SMILESCC(N)CCc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C12H13F3N2O/c1-7(16)2-5-11-17-9-6-8(12(13,14)15)3-4-10(9)18-11/h3-4,6-7H,2,5,16H2,1H3
InChIKeyBRGKRLDUJYXYBP-UHFFFAOYSA-N
XLogP3.13
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-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-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine?
The IUPAC name of 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine (CID 81197499) is 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine is CC(N)CCc1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine?
The InChIKey is BRGKRLDUJYXYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7(16)2-5-11-17-9-6-8(12(13,14)15)3-4-10(9)18-11/h3-4,6-7H,2,5,16H2,1H3.
What are the key properties of 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine?
4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine has a molecular weight of 258.24 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine is sourced from PubChem (CID 81197499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).