[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium

C24H26F3NO4P+ — CID 172997113

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium
SMILESNC(CO)(CCc1ccc(OCCc2ccc3ccccc3c2)c(C(F)(F)F)c1)CO[PH+]=O
InChIInChI=1S/C24H26F3NO4P/c25-24(26,27)21-14-17(9-11-23(28,15-29)16-32-33-30)6-8-22(21)31-12-10-18-5-7-19-3-1-2-4-20(19)13-18/h1-8,13-14,29,33H,9-12,15-16,28H2/q+1
InChIKeyOAYWUKCAPQCKGU-UHFFFAOYSA-N
MW480.44 g/mol
LogP5.06
Rot. Bonds11

About [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium

[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium (PubChem CID 172997113) has the molecular formula C24H26F3NO4P+ and a molecular weight of 480.44 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium
PubChem CID172997113
Molecular FormulaC24H26F3NO4P+
Molecular Weight480.44 g/mol
Exact Mass480.15
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium
SMILESNC(CO)(CCc1ccc(OCCc2ccc3ccccc3c2)c(C(F)(F)F)c1)CO[PH+]=O
InChIInChI=1S/C24H26F3NO4P/c25-24(26,27)21-14-17(9-11-23(28,15-29)16-32-33-30)6-8-22(21)31-12-10-18-5-7-19-3-1-2-4-20(19)13-18/h1-8,13-14,29,33H,9-12,15-16,28H2/q+1
InChIKeyOAYWUKCAPQCKGU-UHFFFAOYSA-N
XLogP5.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium
CID 172996989
[2-amino-4-[4-[3-(2,3-dihydro-1-benzofuran-5-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 172997087
2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
CID 87064464
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
2-amino-2-[2-[4-[3-(4-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407719
2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407777
2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594042
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761511
2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66593861
2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 89142973
2-amino-2-[2-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]ethyl]pentan-1-ol
CID 162545114
[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 59407845

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium (CID 172997113) is [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium is NC(CO)(CCc1ccc(OCCc2ccc3ccccc3c2)c(C(F)(F)F)c1)CO[PH+]=O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium?
The InChIKey is OAYWUKCAPQCKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4P/c25-24(26,27)21-14-17(9-11-23(28,15-29)16-32-33-30)6-8-22(21)31-12-10-18-5-7-19-3-1-2-4-20(19)13-18/h1-8,13-14,29,33H,9-12,15-16,28H2/q+1.
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium?
[2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium has a molecular weight of 480.44 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-(2-naphthalen-2-ylethoxy)-3-(trifluoromethyl)phenyl]butoxy]-oxophosphanium is sourced from PubChem (CID 172997113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).