[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

C28H31FNO+ — CID 11547780

IUPAC[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESCc1cccc(C[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1F
InChIInChI=1S/C28H31FNO/c1-22-9-8-10-23(26(22)29)21-30-18-15-27(16-19-30,17-20-30)28(31,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-14,31H,15-21H2,1H3/q+1
InChIKeyRAQYCYFDWBACEW-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.57
Rot. Bonds5

About [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (PubChem CID 11547780) has the molecular formula C28H31FNO+ and a molecular weight of 416.56 g/mol. Its IUPAC name is [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
PubChem CID11547780
Molecular FormulaC28H31FNO+
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESCc1cccc(C[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1F
InChIInChI=1S/C28H31FNO/c1-22-9-8-10-23(26(22)29)21-30-18-15-27(16-19-30,17-20-30)28(31,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-14,31H,15-21H2,1H3/q+1
InChIKeyRAQYCYFDWBACEW-UHFFFAOYSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 42626092
[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
CID 158254718
2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
CID 11517307
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400
[1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide
CID 173175017
(1-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 87635881
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 11705920
diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
CID 42625943
(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11626675
phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol
CID 142486876
1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol
CID 23992385

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The IUPAC name of [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (CID 11547780) is [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is Cc1cccc(C[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1F.
What is the InChIKey of [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The InChIKey is RAQYCYFDWBACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FNO/c1-22-9-8-10-23(26(22)29)21-30-18-15-27(16-19-30,17-20-30)28(31,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-14,31H,15-21H2,1H3/q+1.
What are the key properties of [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol has a molecular weight of 416.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is sourced from PubChem (CID 11547780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).