N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine

C13H6ClF4N3O — CID 10268464

IUPACN-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine
SMILESFc1c(C(F)(F)F)ccc2c(Nc3ccc(Cl)nc3)noc12
InChIInChI=1S/C13H6ClF4N3O/c14-9-4-1-6(5-19-9)20-12-7-2-3-8(13(16,17)18)10(15)11(7)22-21-12/h1-5H,(H,20,21)
InChIKeyRSSXIVUXLCTHIJ-UHFFFAOYSA-N
MW331.66 g/mol
LogP4.78
Rot. Bonds2

About N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine

N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine (PubChem CID 10268464) has the molecular formula C13H6ClF4N3O and a molecular weight of 331.66 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine
PubChem CID10268464
Molecular FormulaC13H6ClF4N3O
Molecular Weight331.66 g/mol
Exact Mass331.01
IUPAC NameN-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine
SMILESFc1c(C(F)(F)F)ccc2c(Nc3ccc(Cl)nc3)noc12
InChIInChI=1S/C13H6ClF4N3O/c14-9-4-1-6(5-19-9)20-12-7-2-3-8(13(16,17)18)10(15)11(7)22-21-12/h1-5H,(H,20,21)
InChIKeyRSSXIVUXLCTHIJ-UHFFFAOYSA-N
XLogP4.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine (CID 10268464) is N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine is Fc1c(C(F)(F)F)ccc2c(Nc3ccc(Cl)nc3)noc12.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The InChIKey is RSSXIVUXLCTHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4N3O/c14-9-4-1-6(5-19-9)20-12-7-2-3-8(13(16,17)18)10(15)11(7)22-21-12/h1-5H,(H,20,21).
What are the key properties of N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine?
N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine has a molecular weight of 331.66 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-7-fluoro-6-(trifluoromethyl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 10268464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).