[2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

C19H21F3NO5PS — CID 23031415

IUPAC[2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOc2cccc(C(F)(F)F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C19H21F3NO5PS/c1-18(23,13-28-29(24,25)26)10-9-17-8-7-16(30-17)6-3-11-27-15-5-2-4-14(12-15)19(20,21)22/h2,4-5,7-8,12H,9-11,13,23H2,1H3,(H2,24,25,26)
InChIKeyWDQPSZVHUZVROR-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.96
Rot. Bonds8

About [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031415) has the molecular formula C19H21F3NO5PS and a molecular weight of 463.41 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID23031415
Molecular FormulaC19H21F3NO5PS
Molecular Weight463.41 g/mol
Exact Mass463.08
IUPAC Name[2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOc2cccc(C(F)(F)F)c2)s1)COP(=O)(O)O
InChIInChI=1S/C19H21F3NO5PS/c1-18(23,13-28-29(24,25)26)10-9-17-8-7-16(30-17)6-3-11-27-15-5-2-4-14(12-15)19(20,21)22/h2,4-5,7-8,12H,9-11,13,23H2,1H3,(H2,24,25,26)
InChIKeyWDQPSZVHUZVROR-UHFFFAOYSA-N
XLogP3.96
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 23031415) is [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCOc2cccc(C(F)(F)F)c2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is WDQPSZVHUZVROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3NO5PS/c1-18(23,13-28-29(24,25)26)10-9-17-8-7-16(30-17)6-3-11-27-15-5-2-4-14(12-15)19(20,21)22/h2,4-5,7-8,12H,9-11,13,23H2,1H3,(H2,24,25,26).
What are the key properties of [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 463.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).