6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one

C16H13ClFNO2 — CID 61086056

IUPAC6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)Cc3cccc(F)c3)cc2N1
InChIInChI=1S/C16H13ClFNO2/c17-13(7-10-2-1-3-12(18)6-10)11-4-5-15-14(8-11)19-16(20)9-21-15/h1-6,8,13H,7,9H2,(H,19,20)
InChIKeyYXKLDVSWIBIFOC-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.68
Rot. Bonds3

About 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61086056) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID61086056
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)Cc3cccc(F)c3)cc2N1
InChIInChI=1S/C16H13ClFNO2/c17-13(7-10-2-1-3-12(18)6-10)11-4-5-15-14(8-11)19-16(20)9-21-15/h1-6,8,13H,7,9H2,(H,19,20)
InChIKeyYXKLDVSWIBIFOC-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086253
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085159
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
N-[(3-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17403166
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
2-(3-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110789945
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342936
3-(3-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789939

Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one (CID 61086056) is 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(Cl)Cc3cccc(F)c3)cc2N1.
What is the InChIKey of 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YXKLDVSWIBIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-13(7-10-2-1-3-12(18)6-10)11-4-5-15-14(8-11)19-16(20)9-21-15/h1-6,8,13H,7,9H2,(H,19,20).
What are the key properties of 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 305.74 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61086056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).