(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium

C22H40BFNO3+ — CID 139927721

IUPAC(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium
SMILESCCCCCCOB(OCCCCCC)Oc1ccc(F)cc1C[N+](C)(C)C
InChIInChI=1S/C22H40BFNO3/c1-6-8-10-12-16-26-23(27-17-13-11-9-7-2)28-22-15-14-21(24)18-20(22)19-25(3,4)5/h14-15,18H,6-13,16-17,19H2,1-5H3/q+1
InChIKeyTUGDOCXLMLNHSI-UHFFFAOYSA-N
MW396.38 g/mol
LogP5.59
Rot. Bonds16

About (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium

(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium (PubChem CID 139927721) has the molecular formula C22H40BFNO3+ and a molecular weight of 396.38 g/mol. Its IUPAC name is (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium.

Molecular Properties

Compound Name(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium
PubChem CID139927721
Molecular FormulaC22H40BFNO3+
Molecular Weight396.38 g/mol
Exact Mass396.31
IUPAC Name(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium
SMILESCCCCCCOB(OCCCCCC)Oc1ccc(F)cc1C[N+](C)(C)C
InChIInChI=1S/C22H40BFNO3/c1-6-8-10-12-16-26-23(27-17-13-11-9-7-2)28-22-15-14-21(24)18-20(22)19-25(3,4)5/h14-15,18H,6-13,16-17,19H2,1-5H3/q+1
InChIKeyTUGDOCXLMLNHSI-UHFFFAOYSA-N
XLogP5.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-dihexoxyboranyloxy-5-fluorophenyl)propyl-tripropylazanium
CID 139927701
1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium
CID 139927703
(5-fluoro-2-hexoxyphenyl)methanol
CID 91657337
1,4-difluoro-2-hexoxybenzene
CID 23437312
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259
[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium
CID 54768907
trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
CID 56675513
2,4-difluoro-1-octadec-9-enoxybenzene
CID 173351130
5-fluoro-2-nonoxybenzoic acid
CID 115297915
N-[(5-fluoro-2-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107696863
trifluoro-(5-fluoro-2-hexoxyphenyl)boranuide
CID 63703027
pentyl diphenyl borate
CID 67256400

Frequently Asked Questions

What is the IUPAC name of (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium?
The IUPAC name of (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium (CID 139927721) is (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium.
What is the SMILES notation for (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium?
The canonical SMILES for (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium is CCCCCCOB(OCCCCCC)Oc1ccc(F)cc1C[N+](C)(C)C.
What is the InChIKey of (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium?
The InChIKey is TUGDOCXLMLNHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BFNO3/c1-6-8-10-12-16-26-23(27-17-13-11-9-7-2)28-22-15-14-21(24)18-20(22)19-25(3,4)5/h14-15,18H,6-13,16-17,19H2,1-5H3/q+1.
What are the key properties of (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium?
(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium has a molecular weight of 396.38 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium is sourced from PubChem (CID 139927721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).