(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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Related Compounds

4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 146166655
4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162415804
2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 154714278
4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377015
2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine
CID 169224673
3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile
CID 163288493
(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate
CID 175467797
4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 102291699
3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane
CID 66552697
4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377016
(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192180
(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192178

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).