2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone

C16H13ClFNO2 — CID 107890399

IUPAC2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)c1cccc2c1OCCN2
InChIInChI=1S/C16H13ClFNO2/c17-12-5-4-10(8-13(12)18)9-15(20)11-2-1-3-14-16(11)21-7-6-19-14/h1-5,8,19H,6-7,9H2
InChIKeyKQRUFVKWVXUVDG-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone

2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone (PubChem CID 107890399) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
PubChem CID107890399
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(F)c1)c1cccc2c1OCCN2
InChIInChI=1S/C16H13ClFNO2/c17-12-5-4-10(8-13(12)18)9-15(20)11-2-1-3-14-16(11)21-7-6-19-14/h1-5,8,19H,6-7,9H2
InChIKeyKQRUFVKWVXUVDG-UHFFFAOYSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 103052467
1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-2-(4-iodophenyl)ethanone
CID 116610685
2-(2,5-difluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 116610587
2-(4-chloro-3-fluorophenyl)-1-(2,3-dichlorophenyl)ethanone
CID 107890555
2-(3-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydroquinolin-5-yl)ethanone
CID 103042672
2-(4-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 114012654
(3,5-difluorophenyl)-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)methanone
CID 116610705
2-(4-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 116610606
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
1-(2-amino-3-fluorophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 116597538
2-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105135675
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanone
CID 107890538

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone (CID 107890399) is 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone is O=C(Cc1ccc(Cl)c(F)c1)c1cccc2c1OCCN2.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone?
The InChIKey is KQRUFVKWVXUVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-12-5-4-10(8-13(12)18)9-15(20)11-2-1-3-14-16(11)21-7-6-19-14/h1-5,8,19H,6-7,9H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone?
2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone has a molecular weight of 305.74 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone is sourced from PubChem (CID 107890399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).