6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one

C16H13ClFNO2 — CID 62299166

IUPAC6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)c3ccccc3F)ccc21
InChIInChI=1S/C16H13ClFNO2/c1-2-19-13-8-7-10(9-14(13)21-16(19)20)15(17)11-5-3-4-6-12(11)18/h3-9,15H,2H2,1H3
InChIKeyHRFNCDOHNOSROL-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.08
Rot. Bonds3

About 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one

6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 62299166) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID62299166
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)c3ccccc3F)ccc21
InChIInChI=1S/C16H13ClFNO2/c1-2-19-13-8-7-10(9-14(13)21-16(19)20)15(17)11-5-3-4-6-12(11)18/h3-9,15H,2H2,1H3
InChIKeyHRFNCDOHNOSROL-UHFFFAOYSA-N
XLogP4.08
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.08
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

3-ethyl-6-[(2-fluorophenyl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300563
6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79809055
3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one
CID 62301115
6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79976593
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
CID 106855620
6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300567
6-(1-chloro-2-cyclopropylpropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 83148970
3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 55053835
6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62907110
6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958845
3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
CID 79660190

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 62299166) is 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Cl)c3ccccc3F)ccc21.
What is the InChIKey of 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is HRFNCDOHNOSROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c1-2-19-13-8-7-10(9-14(13)21-16(19)20)15(17)11-5-3-4-6-12(11)18/h3-9,15H,2H2,1H3.
What are the key properties of 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 305.74 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).