5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine

C8H4ClF3N2O — CID 14498588

IUPAC5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(C(F)(F)F)nc2cc1Cl
InChIInChI=1S/C8H4ClF3N2O/c9-3-1-5-6(2-4(3)13)15-7(14-5)8(10,11)12/h1-2H,13H2
InChIKeySKQJOCIUZLLJTK-UHFFFAOYSA-N
MW236.58 g/mol
LogP3.08
Rot. Bonds

About 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine

5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine (PubChem CID 14498588) has the molecular formula C8H4ClF3N2O and a molecular weight of 236.58 g/mol. Its IUPAC name is 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine
PubChem CID14498588
Molecular FormulaC8H4ClF3N2O
Molecular Weight236.58 g/mol
Exact Mass236.00
IUPAC Name5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(C(F)(F)F)nc2cc1Cl
InChIInChI=1S/C8H4ClF3N2O/c9-3-1-5-6(2-4(3)13)15-7(14-5)8(10,11)12/h1-2H,13H2
InChIKeySKQJOCIUZLLJTK-UHFFFAOYSA-N
XLogP3.08
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine (CID 14498588) is 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine is Nc1cc2oc(C(F)(F)F)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine?
The InChIKey is SKQJOCIUZLLJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2O/c9-3-1-5-6(2-4(3)13)15-7(14-5)8(10,11)12/h1-2H,13H2.
What are the key properties of 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine?
5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine has a molecular weight of 236.58 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(trifluoromethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 14498588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).