[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride

C21H30F2NO6P — CID 46885916

IUPAC[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)c(F)c1.F
InChIInChI=1S/C21H29FNO6P.FH/c1-2-3-12-28-18-8-9-19(20(22)13-18)17-6-4-16(5-7-17)10-11-21(23,14-24)15-29-30(25,26)27;/h4-9,13,24H,2-3,10-12,14-15,23H2,1H3,(H2,25,26,27);1H
InChIKeyFWSQKUFKMUUSSA-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.56
Rot. Bonds12

About [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride

[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride (PubChem CID 46885916) has the molecular formula C21H30F2NO6P and a molecular weight of 461.44 g/mol. Its IUPAC name is [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride.

Molecular Properties

Compound Name[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
PubChem CID46885916
Molecular FormulaC21H30F2NO6P
Molecular Weight461.44 g/mol
Exact Mass461.18
IUPAC Name[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)c(F)c1.F
InChIInChI=1S/C21H29FNO6P.FH/c1-2-3-12-28-18-8-9-19(20(22)13-18)17-6-4-16(5-7-17)10-11-21(23,14-24)15-29-30(25,26)27;/h4-9,13,24H,2-3,10-12,14-15,23H2,1H3,(H2,25,26,27);1H
InChIKeyFWSQKUFKMUUSSA-UHFFFAOYSA-N
XLogP3.56
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
CID 23249406
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 46205130
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 54767032
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
CID 134273664
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
CID 102224577

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride?
The IUPAC name of [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride (CID 46885916) is [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride.
What is the SMILES notation for [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride?
The canonical SMILES for [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride is CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)c(F)c1.F.
What is the InChIKey of [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride?
The InChIKey is FWSQKUFKMUUSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FNO6P.FH/c1-2-3-12-28-18-8-9-19(20(22)13-18)17-6-4-16(5-7-17)10-11-21(23,14-24)15-29-30(25,26)27;/h4-9,13,24H,2-3,10-12,14-15,23H2,1H3,(H2,25,26,27);1H.
What are the key properties of [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride?
[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride has a molecular weight of 461.44 g/mol, XLogP of 3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride is sourced from PubChem (CID 46885916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).