4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine

C17H13BrF3NO — CID 146166655

IUPAC4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
SMILESCC1(CBr)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21
InChIInChI=1S/C17H13BrF3NO/c1-16(10-18)13-4-2-3-5-14(13)22-15(23-16)11-6-8-12(9-7-11)17(19,20)21/h2-9H,10H2,1H3
InChIKeyNGRLDECIOQBCHL-UHFFFAOYSA-N
MW384.20 g/mol
LogP5.42
Rot. Bonds2

About 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine

4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine (PubChem CID 146166655) has the molecular formula C17H13BrF3NO and a molecular weight of 384.20 g/mol. Its IUPAC name is 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine.

Molecular Properties

Compound Name4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
PubChem CID146166655
Molecular FormulaC17H13BrF3NO
Molecular Weight384.20 g/mol
Exact Mass383.01
IUPAC Name4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
SMILESCC1(CBr)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21
InChIInChI=1S/C17H13BrF3NO/c1-16(10-18)13-4-2-3-5-14(13)22-15(23-16)11-6-8-12(9-7-11)17(19,20)21/h2-9H,10H2,1H3
InChIKeyNGRLDECIOQBCHL-UHFFFAOYSA-N
XLogP5.42
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.20
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
The IUPAC name of 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine (CID 146166655) is 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine.
What is the SMILES notation for 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
The canonical SMILES for 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine is CC1(CBr)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21.
What is the InChIKey of 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
The InChIKey is NGRLDECIOQBCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO/c1-16(10-18)13-4-2-3-5-14(13)22-15(23-16)11-6-8-12(9-7-11)17(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine has a molecular weight of 384.20 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine is sourced from PubChem (CID 146166655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).