1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium

C30H47BF2NO3+ — CID 139927703

IUPAC1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium
SMILESCCCCCCOB(Oc1ccc(F)cc1)Oc1ccc(F)cc1C(CC)[N+](CCC)(CCC)CCC
InChIInChI=1S/C30H47BF2NO3/c1-6-11-12-13-23-35-31(36-27-17-14-25(32)15-18-27)37-30-19-16-26(33)24-28(30)29(10-5)34(20-7-2,21-8-3)22-9-4/h14-19,24,29H,6-13,20-23H2,1-5H3/q+1
InChIKeyZNOIWBLDYUJHGG-UHFFFAOYSA-N
MW518.52 g/mol
LogP8.50
Rot. Bonds19

About 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium

1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium (PubChem CID 139927703) has the molecular formula C30H47BF2NO3+ and a molecular weight of 518.52 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium.

Molecular Properties

Compound Name1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium
PubChem CID139927703
Molecular FormulaC30H47BF2NO3+
Molecular Weight518.52 g/mol
Exact Mass518.36
IUPAC Name1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium
SMILESCCCCCCOB(Oc1ccc(F)cc1)Oc1ccc(F)cc1C(CC)[N+](CCC)(CCC)CCC
InChIInChI=1S/C30H47BF2NO3/c1-6-11-12-13-23-35-31(36-27-17-14-25(32)15-18-27)37-30-19-16-26(33)24-28(30)29(10-5)34(20-7-2,21-8-3)22-9-4/h14-19,24,29H,6-13,20-23H2,1-5H3/q+1
InChIKeyZNOIWBLDYUJHGG-UHFFFAOYSA-N
XLogP8.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 58.50
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
(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium
CID 139927721
pentyl diphenyl borate
CID 67256400
(1R)-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 63370186
1-(5-fluoro-2-pentoxyphenyl)-N-methylethanamine
CID 43286049
N-ethyl-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 43286048
1,4-difluoro-2-hexoxybenzene
CID 23437312
2-(2,4-difluorophenyl)-3-(4-hexoxyphenyl)propan-1-amine
CID 112539034
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259
dodecane-1,2-diol;(4-fluorophenoxy)boronic acid
CID 175055882
5-fluoro-2-nonoxybenzoic acid
CID 115297915
2,4-difluoro-1-octadec-9-enoxybenzene
CID 173351130

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium?
The IUPAC name of 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium (CID 139927703) is 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium.
What is the SMILES notation for 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium?
The canonical SMILES for 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium is CCCCCCOB(Oc1ccc(F)cc1)Oc1ccc(F)cc1C(CC)[N+](CCC)(CCC)CCC.
What is the InChIKey of 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium?
The InChIKey is ZNOIWBLDYUJHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BF2NO3/c1-6-11-12-13-23-35-31(36-27-17-14-25(32)15-18-27)37-30-19-16-26(33)24-28(30)29(10-5)34(20-7-2,21-8-3)22-9-4/h14-19,24,29H,6-13,20-23H2,1-5H3/q+1.
What are the key properties of 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium?
1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium has a molecular weight of 518.52 g/mol, XLogP of 8.50, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(4-fluorophenoxy)-hexoxyboranyl]oxyphenyl]propyl-tripropylazanium is sourced from PubChem (CID 139927703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).