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

C15H12ClFN2O2 — CID 43342936

IUPAC6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNC(c1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN2O2/c16-11-6-9(17)2-3-10(11)15(18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7,18H2,(H,19,20)
InChIKeyADWXFOKXDVKRDK-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.86
Rot. Bonds2

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

6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43342936) has the molecular formula C15H12ClFN2O2 and a molecular weight of 306.72 g/mol. Its IUPAC name is 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID43342936
Molecular FormulaC15H12ClFN2O2
Molecular Weight306.72 g/mol
Exact Mass306.06
IUPAC Name6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNC(c1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN2O2/c16-11-6-9(17)2-3-10(11)15(18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7,18H2,(H,19,20)
InChIKeyADWXFOKXDVKRDK-UHFFFAOYSA-N
XLogP2.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342929
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61096968
6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 79802167
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107991749
7-amino-6-(2-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479312
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
CID 79660883
6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086056
6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61081798
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 43342936) is 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is NC(c1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1Cl.
What is the InChIKey of 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ADWXFOKXDVKRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2/c16-11-6-9(17)2-3-10(11)15(18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7,18H2,(H,19,20).
What are the key properties of 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 306.72 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43342936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).