[fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide

C26H28BrFNOP — CID 71600740

IUPAC[fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide
SMILESCC1CC(C)(C)N=C(C(F)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.[Br-]
InChIInChI=1S/C26H28FNOP.BrH/c1-20-19-26(2,3)28-25(29-20)24(27)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18,20,24H,19H2,1-3H3;1H/q+1;/p-1
InChIKeyOQLPJJMGFIQXSC-UHFFFAOYSA-M
MW500.39 g/mol
LogP2.27
Rot. Bonds5

About [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide

[fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide (PubChem CID 71600740) has the molecular formula C26H28BrFNOP and a molecular weight of 500.39 g/mol. Its IUPAC name is [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide
PubChem CID71600740
Molecular FormulaC26H28BrFNOP
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Name[fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide
SMILESCC1CC(C)(C)N=C(C(F)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.[Br-]
InChIInChI=1S/C26H28FNOP.BrH/c1-20-19-26(2,3)28-25(29-20)24(27)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18,20,24H,19H2,1-3H3;1H/q+1;/p-1
InChIKeyOQLPJJMGFIQXSC-UHFFFAOYSA-M
XLogP2.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)ethanol
CID 130123661
4,4,6-trimethyl-2-(1-phenylethenyl)-5,6-dihydro-1,3-oxazine
CID 14810340
4,4,6-trimethyl-N-phenyl-5,6-dihydro-1,3-oxazin-2-amine;hydrochloride
CID 3055513
(6R)-2,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazine
CID 7004113
(5-methyloxolan-2-ylidene)methyl-triphenylphosphanium
CID 86738081
5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium
CID 173120786
(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one
CID 11344999
manganese(2+);methyl(triphenyl)phosphanium;dibromide
CID 175373163
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylprop-2-en-1-ol
CID 101346509
2,2-difluoro-1,3-benzodioxole;ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 157211355
ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 91201191

Frequently Asked Questions

What is the IUPAC name of [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide?
The IUPAC name of [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide (CID 71600740) is [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide.
What is the SMILES notation for [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide?
The canonical SMILES for [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide is CC1CC(C)(C)N=C(C(F)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.[Br-].
What is the InChIKey of [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide?
The InChIKey is OQLPJJMGFIQXSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28FNOP.BrH/c1-20-19-26(2,3)28-25(29-20)24(27)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18,20,24H,19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide?
[fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide has a molecular weight of 500.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-(4,4,6-trimethyl-5,6-dihydro-1,3-oxazin-2-yl)methyl]-triphenylphosphanium bromide is sourced from PubChem (CID 71600740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).