2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine

C16H13BrFNO — CID 154714278

IUPAC2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
SMILESCC1(CF)OC(c2ccc(Br)cc2)=Nc2ccccc21
InChIInChI=1S/C16H13BrFNO/c1-16(10-18)13-4-2-3-5-14(13)19-15(20-16)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeySEIVIYOJXSFKST-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.74
Rot. Bonds2

About 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine

2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine (PubChem CID 154714278) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
PubChem CID154714278
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
SMILESCC1(CF)OC(c2ccc(Br)cc2)=Nc2ccccc21
InChIInChI=1S/C16H13BrFNO/c1-16(10-18)13-4-2-3-5-14(13)19-15(20-16)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeySEIVIYOJXSFKST-UHFFFAOYSA-N
XLogP4.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
The IUPAC name of 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine (CID 154714278) is 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine.
What is the SMILES notation for 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
The canonical SMILES for 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine is CC1(CF)OC(c2ccc(Br)cc2)=Nc2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
The InChIKey is SEIVIYOJXSFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c1-16(10-18)13-4-2-3-5-14(13)19-15(20-16)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine has a molecular weight of 334.19 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine is sourced from PubChem (CID 154714278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).