2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole

C16H13ClFNO — CID 66459737

IUPAC2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1ccc(F)cc1C(Cl)Cc1nc2ccccc2o1
InChIInChI=1S/C16H13ClFNO/c1-10-6-7-11(18)8-12(10)13(17)9-16-19-14-4-2-3-5-15(14)20-16/h2-8,13H,9H2,1H3
InChIKeyHGPDDSCBCCDBEG-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.80
Rot. Bonds3

About 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole

2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole (PubChem CID 66459737) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole
PubChem CID66459737
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole
SMILESCc1ccc(F)cc1C(Cl)Cc1nc2ccccc2o1
InChIInChI=1S/C16H13ClFNO/c1-10-6-7-11(18)8-12(10)13(17)9-16-19-14-4-2-3-5-15(14)20-16/h2-8,13H,9H2,1H3
InChIKeyHGPDDSCBCCDBEG-UHFFFAOYSA-N
XLogP4.80
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole (CID 66459737) is 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole is Cc1ccc(F)cc1C(Cl)Cc1nc2ccccc2o1.
What is the InChIKey of 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole?
The InChIKey is HGPDDSCBCCDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c1-10-6-7-11(18)8-12(10)13(17)9-16-19-14-4-2-3-5-15(14)20-16/h2-8,13H,9H2,1H3.
What are the key properties of 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole has a molecular weight of 289.74 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66459737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).