2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone

C9H5ClFNO2 — CID 130132800

IUPAC2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone
SMILESO=C(CCl)c1nc2cccc(F)c2o1
InChIInChI=1S/C9H5ClFNO2/c10-4-7(13)9-12-6-3-1-2-5(11)8(6)14-9/h1-3H,4H2
InChIKeyHNTMFLHRVWZDRS-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.39
Rot. Bonds2

About 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone

2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone (PubChem CID 130132800) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone
PubChem CID130132800
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone
SMILESO=C(CCl)c1nc2cccc(F)c2o1
InChIInChI=1S/C9H5ClFNO2/c10-4-7(13)9-12-6-3-1-2-5(11)8(6)14-9/h1-3H,4H2
InChIKeyHNTMFLHRVWZDRS-UHFFFAOYSA-N
XLogP2.39
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone (CID 130132800) is 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone is O=C(CCl)c1nc2cccc(F)c2o1.
What is the InChIKey of 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone?
The InChIKey is HNTMFLHRVWZDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c10-4-7(13)9-12-6-3-1-2-5(11)8(6)14-9/h1-3H,4H2.
What are the key properties of 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone?
2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone has a molecular weight of 213.59 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 130132800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).