[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C21H26BrF3NO6P — CID 59407845

IUPAC[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(OCCCc2cccc(Br)c2)c(C(F)(F)F)c1)COP(=O)(O)O
InChIInChI=1S/C21H26BrF3NO6P/c22-17-5-1-3-15(11-17)4-2-10-31-19-7-6-16(12-18(19)21(23,24)25)8-9-20(26,13-27)14-32-33(28,29)30/h1,3,5-7,11-12,27H,2,4,8-10,13-14,26H2,(H2,28,29,30)
InChIKeyQIKAKNOYUSUJIK-UHFFFAOYSA-N
MW556.31 g/mol
LogP4.21
Rot. Bonds12

About [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 59407845) has the molecular formula C21H26BrF3NO6P and a molecular weight of 556.31 g/mol. Its IUPAC name is [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID59407845
Molecular FormulaC21H26BrF3NO6P
Molecular Weight556.31 g/mol
Exact Mass555.06
IUPAC Name[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(OCCCc2cccc(Br)c2)c(C(F)(F)F)c1)COP(=O)(O)O
InChIInChI=1S/C21H26BrF3NO6P/c22-17-5-1-3-15(11-17)4-2-10-31-19-7-6-16(12-18(19)21(23,24)25)8-9-20(26,13-27)14-32-33(28,29)30/h1,3,5-7,11-12,27H,2,4,8-10,13-14,26H2,(H2,28,29,30)
InChIKeyQIKAKNOYUSUJIK-UHFFFAOYSA-N
XLogP4.21
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.31
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 59407845) is [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(OCCCc2cccc(Br)c2)c(C(F)(F)F)c1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is QIKAKNOYUSUJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF3NO6P/c22-17-5-1-3-15(11-17)4-2-10-31-19-7-6-16(12-18(19)21(23,24)25)8-9-20(26,13-27)14-32-33(28,29)30/h1,3,5-7,11-12,27H,2,4,8-10,13-14,26H2,(H2,28,29,30).
What are the key properties of [2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 556.31 g/mol, XLogP of 4.21, 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-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 59407845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).