2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone

C9H5ClFNO2 — CID 130967524

IUPAC2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
SMILESO=C(CCl)c1ccc2oc(F)nc2c1
InChIInChI=1S/C9H5ClFNO2/c10-4-7(13)5-1-2-8-6(3-5)12-9(11)14-8/h1-3H,4H2
InChIKeyPBWBVUNGRWQHMT-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.39
Rot. Bonds2

About 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone

2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone (PubChem CID 130967524) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
PubChem CID130967524
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
SMILESO=C(CCl)c1ccc2oc(F)nc2c1
InChIInChI=1S/C9H5ClFNO2/c10-4-7(13)5-1-2-8-6(3-5)12-9(11)14-8/h1-3H,4H2
InChIKeyPBWBVUNGRWQHMT-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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Related Compounds

2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
CID 131319789
2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
CID 131373552
2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
CID 131125591
(2-fluoro-1,3-benzoxazol-5-yl)methanol
CID 131118958
2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone
CID 163711108
1-(2-chloro-1,3-benzoxazol-5-yl)-2-methoxyethanone
CID 166871952
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
2-fluoro-5-iodo-1,3-benzoxazole
CID 130787084
1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
CID 116830140
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone (CID 130967524) is 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone is O=C(CCl)c1ccc2oc(F)nc2c1.
What is the InChIKey of 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone?
The InChIKey is PBWBVUNGRWQHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c10-4-7(13)5-1-2-8-6(3-5)12-9(11)14-8/h1-3H,4H2.
What are the key properties of 2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone?
2-chloro-1-(2-fluoro-1,3-benzoxazol-5-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-(2-fluoro-1,3-benzoxazol-5-yl)ethanone is sourced from PubChem (CID 130967524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).