2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C13H5Cl2F3N2O — CID 51030999

IUPAC2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3c(Cl)cncc3Cl)nc2c1
InChIInChI=1S/C13H5Cl2F3N2O/c14-7-4-19-5-8(15)11(7)12-20-9-3-6(13(16,17)18)1-2-10(9)21-12/h1-5H
InChIKeyHWHSNRFBFRZLCY-UHFFFAOYSA-N
MW333.10 g/mol
LogP5.22
Rot. Bonds1

About 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 51030999) has the molecular formula C13H5Cl2F3N2O and a molecular weight of 333.10 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID51030999
Molecular FormulaC13H5Cl2F3N2O
Molecular Weight333.10 g/mol
Exact Mass331.97
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3c(Cl)cncc3Cl)nc2c1
InChIInChI=1S/C13H5Cl2F3N2O/c14-7-4-19-5-8(15)11(7)12-20-9-3-6(13(16,17)18)1-2-10(9)21-12/h1-5H
InChIKeyHWHSNRFBFRZLCY-UHFFFAOYSA-N
XLogP5.22
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.10
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 51030999) is 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(-c3c(Cl)cncc3Cl)nc2c1.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is HWHSNRFBFRZLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3N2O/c14-7-4-19-5-8(15)11(7)12-20-9-3-6(13(16,17)18)1-2-10(9)21-12/h1-5H.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 333.10 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 51030999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).