[2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate

C18H20ClF3NO4PS — CID 50915811

IUPAC[2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C18H20ClF3NO4PS/c1-17(23,11-27-28(24,25)26)8-7-12-5-6-15(10-16(12)19)29-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26)
InChIKeyGUGQAAUCEGBIOI-UHFFFAOYSA-N
MW469.85 g/mol
LogP5.27
Rot. Bonds8

About [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 50915811) has the molecular formula C18H20ClF3NO4PS and a molecular weight of 469.85 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
PubChem CID50915811
Molecular FormulaC18H20ClF3NO4PS
Molecular Weight469.85 g/mol
Exact Mass469.05
IUPAC Name[2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C18H20ClF3NO4PS/c1-17(23,11-27-28(24,25)26)8-7-12-5-6-15(10-16(12)19)29-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26)
InChIKeyGUGQAAUCEGBIOI-UHFFFAOYSA-N
XLogP5.27
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate (CID 50915811) is [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is GUGQAAUCEGBIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3NO4PS/c1-17(23,11-27-28(24,25)26)8-7-12-5-6-15(10-16(12)19)29-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10H,7-8,11,23H2,1H3,(H2,24,25,26).
What are the key properties of [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 469.85 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 50915811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).