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

C15H11ClFNO3 — CID 61081798

IUPAC6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3c(F)cccc3Cl)cc2N1
InChIInChI=1S/C15H11ClFNO3/c16-9-2-1-3-10(17)14(9)15(20)8-4-5-12-11(6-8)18-13(19)7-21-12/h1-6,15,20H,7H2,(H,18,19)
InChIKeyUZLHPUQHWKJXOO-UHFFFAOYSA-N
MW307.71 g/mol
LogP2.89
Rot. Bonds2

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

6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61081798) has the molecular formula C15H11ClFNO3 and a molecular weight of 307.71 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
PubChem CID61081798
Molecular FormulaC15H11ClFNO3
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)c3c(F)cccc3Cl)cc2N1
InChIInChI=1S/C15H11ClFNO3/c16-9-2-1-3-10(17)14(9)15(20)8-4-5-12-11(6-8)18-13(19)7-21-12/h1-6,15,20H,7H2,(H,18,19)
InChIKeyUZLHPUQHWKJXOO-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107991749
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 114992868
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[hydroxy-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082603
6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61096968
6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 107964195
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342936

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one (CID 61081798) is 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(O)c3c(F)cccc3Cl)cc2N1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UZLHPUQHWKJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3/c16-9-2-1-3-10(17)14(9)15(20)8-4-5-12-11(6-8)18-13(19)7-21-12/h1-6,15,20H,7H2,(H,18,19).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one?
6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 307.71 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61081798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).