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

C19H31F3NO6P — CID 23581980

IUPAC[2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F
InChIInChI=1S/C19H31F3NO6P/c1-2-3-4-5-6-11-28-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-29-30(25,26)27/h7-8,12,24H,2-6,9-11,13-14,23H2,1H3,(H2,25,26,27)
InChIKeyOFRUGVQKZMGHHH-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.79
Rot. Bonds14

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

[2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 23581980) has the molecular formula C19H31F3NO6P and a molecular weight of 457.43 g/mol. Its IUPAC name is [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID23581980
Molecular FormulaC19H31F3NO6P
Molecular Weight457.43 g/mol
Exact Mass457.18
IUPAC Name[2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F
InChIInChI=1S/C19H31F3NO6P/c1-2-3-4-5-6-11-28-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-29-30(25,26)27/h7-8,12,24H,2-6,9-11,13-14,23H2,1H3,(H2,25,26,27)
InChIKeyOFRUGVQKZMGHHH-UHFFFAOYSA-N
XLogP3.79
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.79
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-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-1,3-propanediol
CID 16129483
[(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
CID 10904818
[(1R,3R)-1-amino-3-(4-octoxyphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 57554674
CID 53234284
CID 53234284
2-Amino-4-(4''-butoxybiphenyl-4-yl)-2-(hydroxymethyl)butyl dihydrogen phosphate
CID 46204811
(S)-2-amino-4-(4-(heptyloxy)phenyl)-2-methylbutyl dihydrogen phosphate
CID 46881847
[2-Amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
2-Amino-4-(4''-butoxy-3''-fluorobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 11647892
Amiselimod Hydrochloride
CID 67418070
[2-Amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46205132
2-Amino-4-(4''-phenoxybiphenyl-4-yl)-2-(phosphoryloxymethyl)-butanol
CID 46205453
[2-Amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46205775

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 23581980) is [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCCCCCCOc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1C(F)(F)F.
What is the InChIKey of [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is OFRUGVQKZMGHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3NO6P/c1-2-3-4-5-6-11-28-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-29-30(25,26)27/h7-8,12,24H,2-6,9-11,13-14,23H2,1H3,(H2,25,26,27).
What are the key properties of [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 457.43 g/mol, XLogP of 3.79, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 23581980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).