(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine

C16H14BrNO — CID 102454729

IUPAC(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine
SMILESC[C@@]1(CBr)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C16H14BrNO/c1-16(11-17)13-9-5-6-10-14(13)18-15(19-16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m0/s1
InChIKeyGNHLRCXQTJHLDV-INIZCTEOSA-N
MW316.20 g/mol
LogP4.41
Rot. Bonds2

About (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine

(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine (PubChem CID 102454729) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine.

Molecular Properties

Compound Name(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine
PubChem CID102454729
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine
SMILESC[C@@]1(CBr)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C16H14BrNO/c1-16(11-17)13-9-5-6-10-14(13)18-15(19-16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m0/s1
InChIKeyGNHLRCXQTJHLDV-INIZCTEOSA-N
XLogP4.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.41
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 (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine?
The IUPAC name of (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine (CID 102454729) is (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine.
What is the SMILES notation for (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine?
The canonical SMILES for (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine is C[C@@]1(CBr)OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine?
The InChIKey is GNHLRCXQTJHLDV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-16(11-17)13-9-5-6-10-14(13)18-15(19-16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m0/s1.
What are the key properties of (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine?
(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine has a molecular weight of 316.20 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine is sourced from PubChem (CID 102454729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).