2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol

C16H17BFNO2 — CID 10469151

IUPAC2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol
SMILESC[N+]1(C)C(c2ccccc2)=C(O)O[B-]1(F)c1ccccc1
InChIInChI=1S/C16H17BFNO2/c1-19(2)15(13-9-5-3-6-10-13)16(20)21-17(19,18)14-11-7-4-8-12-14/h3-12,20H,1-2H3
InChIKeySPLWRFNFASHELF-UHFFFAOYSA-N
MW285.13 g/mol
LogP2.79
Rot. Bonds2

About 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol

2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol (PubChem CID 10469151) has the molecular formula C16H17BFNO2 and a molecular weight of 285.13 g/mol. Its IUPAC name is 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol.

Molecular Properties

Compound Name2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol
PubChem CID10469151
Molecular FormulaC16H17BFNO2
Molecular Weight285.13 g/mol
Exact Mass285.13
IUPAC Name2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol
SMILESC[N+]1(C)C(c2ccccc2)=C(O)O[B-]1(F)c1ccccc1
InChIInChI=1S/C16H17BFNO2/c1-19(2)15(13-9-5-3-6-10-13)16(20)21-17(19,18)14-11-7-4-8-12-14/h3-12,20H,1-2H3
InChIKeySPLWRFNFASHELF-UHFFFAOYSA-N
XLogP2.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-methylamino]-2-phenylethene-1,1-diol
CID 141516962
2-[methyl-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2-phenylethene-1,1-diol
CID 141516964
2-[[(E)-3-(2-fluorophenyl)prop-2-enyl]-methylamino]-2-phenylethene-1,1-diol
CID 141516970
2-[[(E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]-methylamino]-2-phenylethene-1,1-diol
CID 141516971
2-[methyl-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2-phenylethene-1,1-diol
CID 141516980
2-[[(E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-methylamino]-2-phenylethene-1,1-diol
CID 141516981
(4Z)-2-(2-phenylethenyl)-6-(1-phenylethyl)-1,3,6,2-dioxazaborocine-4,8-diol
CID 123526308
2-[methyl-[(E)-3-(3-methylphenyl)prop-2-enyl]amino]-2-phenylethene-1,1-diol
CID 141516965
2-[[(E)-3-cyclopentylprop-2-enyl]-methylamino]-2-phenylethene-1,1-diol
CID 141516969
2-[methyl-[(E)-3-(2-methylphenyl)prop-2-enyl]amino]-2-phenylethene-1,1-diol
CID 141516972
2-[methyl-[(E)-3-phenylprop-2-enyl]amino]-2-phenylethene-1,1-diol
CID 141516975
2-[methyl-[(E)-3-(4-methylphenyl)prop-2-enyl]amino]-2-phenylethene-1,1-diol
CID 141516978

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol?
The IUPAC name of 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol (CID 10469151) is 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol.
What is the SMILES notation for 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol?
The canonical SMILES for 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol is C[N+]1(C)C(c2ccccc2)=C(O)O[B-]1(F)c1ccccc1.
What is the InChIKey of 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol?
The InChIKey is SPLWRFNFASHELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO2/c1-19(2)15(13-9-5-3-6-10-13)16(20)21-17(19,18)14-11-7-4-8-12-14/h3-12,20H,1-2H3.
What are the key properties of 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol?
2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol has a molecular weight of 285.13 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,3-dimethyl-2,4-diphenyl-1-oxa-3-azonia-2-boranuidacyclopent-4-en-5-ol is sourced from PubChem (CID 10469151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).