1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one

C16H12BrClFNO2 — CID 54538115

IUPAC1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)N(Br)c2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C16H12BrClFNO2/c1-16(2)11-7-9(10-3-5-13(19)12(18)8-10)4-6-14(11)20(17)15(21)22-16/h3-8H,1-2H3
InChIKeyZBFICWMEKVAAQN-UHFFFAOYSA-N
MW384.63 g/mol
LogP5.65
Rot. Bonds1

About 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one

1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one (PubChem CID 54538115) has the molecular formula C16H12BrClFNO2 and a molecular weight of 384.63 g/mol. Its IUPAC name is 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
PubChem CID54538115
Molecular FormulaC16H12BrClFNO2
Molecular Weight384.63 g/mol
Exact Mass382.97
IUPAC Name1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)N(Br)c2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C16H12BrClFNO2/c1-16(2)11-7-9(10-3-5-13(19)12(18)8-10)4-6-14(11)20(17)15(21)22-16/h3-8H,1-2H3
InChIKeyZBFICWMEKVAAQN-UHFFFAOYSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one
CID 71728840
2-chloro-4-(3-chloro-4-fluorophenyl)aniline
CID 107607731
7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one
CID 68864080
8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71447828
5-(3-chloro-4-fluorophenyl)-2-hydroxybenzaldehyde
CID 53220476
1-(3-chloro-4-fluorophenyl)-3,5-difluorobenzene
CID 142366576
4-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)furan-3-one
CID 25052406
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione
CID 90823705
6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine
CID 174377605
5-(3-chloro-4-fluorophenyl)-1H-indole-2,3-dione
CID 136589815
2-chloro-4-[2-chloro-4-[3-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]phenyl]-1-fluorobenzene
CID 130359097

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
The IUPAC name of 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one (CID 54538115) is 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
The canonical SMILES for 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one is CC1(C)OC(=O)N(Br)c2ccc(-c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
The InChIKey is ZBFICWMEKVAAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO2/c1-16(2)11-7-9(10-3-5-13(19)12(18)8-10)4-6-14(11)20(17)15(21)22-16/h3-8H,1-2H3.
What are the key properties of 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one?
1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one has a molecular weight of 384.63 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 54538115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).