3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione

C15H15BrFNO3 — CID 87311443

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione
SMILESCc1c(C(C)C)c(=O)oc(=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H15BrFNO3/c1-8(2)13-9(3)18(15(20)21-14(13)19)7-10-4-5-11(16)6-12(10)17/h4-6,8H,7H2,1-3H3
InChIKeyMXFWNFAPRTUHJD-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.18
Rot. Bonds3

About 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione

3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione (PubChem CID 87311443) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione
PubChem CID87311443
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione
SMILESCc1c(C(C)C)c(=O)oc(=O)n1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H15BrFNO3/c1-8(2)13-9(3)18(15(20)21-14(13)19)7-10-4-5-11(16)6-12(10)17/h4-6,8H,7H2,1-3H3
InChIKeyMXFWNFAPRTUHJD-UHFFFAOYSA-N
XLogP3.18
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione (CID 87311443) is 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione is Cc1c(C(C)C)c(=O)oc(=O)n1Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione?
The InChIKey is MXFWNFAPRTUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-8(2)13-9(3)18(15(20)21-14(13)19)7-10-4-5-11(16)6-12(10)17/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione?
3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione has a molecular weight of 356.19 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione is sourced from PubChem (CID 87311443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).