7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine

C15H13BrFNO — CID 116837444

IUPAC7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1c2ccc(Br)cc2OCC1c1cccc(F)c1
InChIInChI=1S/C15H13BrFNO/c1-18-13-6-5-11(16)8-15(13)19-9-14(18)10-3-2-4-12(17)7-10/h2-8,14H,9H2,1H3
InChIKeyCUSHSRZXQLUKJQ-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.16
Rot. Bonds1

About 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine

7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 116837444) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID116837444
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1c2ccc(Br)cc2OCC1c1cccc(F)c1
InChIInChI=1S/C15H13BrFNO/c1-18-13-6-5-11(16)8-15(13)19-9-14(18)10-3-2-4-12(17)7-10/h2-8,14H,9H2,1H3
InChIKeyCUSHSRZXQLUKJQ-UHFFFAOYSA-N
XLogP4.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-4-methyl-3-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 116837441
4-(3-fluorophenyl)-3-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 105482803
3-amino-5-(3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 121209523
ethane;3-(3-fluorophenyl)-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 91412882
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092
7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621517
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 135309087
2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)ethanamine
CID 84621374
7-bromo-2-(3-fluorophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
CID 132501002
6-bromo-2-(3-fluorophenyl)-1,2,3,4-tetrahydroquinoline
CID 132589767
(5S)-2-(3-fluorophenyl)-3,4,5-trimethylmorpholine
CID 67655096
N-benzyl-2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034102

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 116837444) is 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1c2ccc(Br)cc2OCC1c1cccc(F)c1.
What is the InChIKey of 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CUSHSRZXQLUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c1-18-13-6-5-11(16)8-15(13)19-9-14(18)10-3-2-4-12(17)7-10/h2-8,14H,9H2,1H3.
What are the key properties of 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 322.18 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(3-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 116837444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).