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

C19H21F3NO6P — CID 23031633

IUPAC[2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOc2ccc(C(F)(F)F)cc2)o1)COP(=O)(O)O
InChIInChI=1S/C19H21F3NO6P/c1-18(23,13-28-30(24,25)26)11-10-17-9-8-16(29-17)3-2-12-27-15-6-4-14(5-7-15)19(20,21)22/h4-9H,10-13,23H2,1H3,(H2,24,25,26)
InChIKeyYDWVWZFMNNNBIY-UHFFFAOYSA-N
MW447.35 g/mol
LogP3.49
Rot. Bonds8

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

[2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031633) has the molecular formula C19H21F3NO6P and a molecular weight of 447.35 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
PubChem CID23031633
Molecular FormulaC19H21F3NO6P
Molecular Weight447.35 g/mol
Exact Mass447.11
IUPAC Name[2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOc2ccc(C(F)(F)F)cc2)o1)COP(=O)(O)O
InChIInChI=1S/C19H21F3NO6P/c1-18(23,13-28-30(24,25)26)11-10-17-9-8-16(29-17)3-2-12-27-15-6-4-14(5-7-15)19(20,21)22/h4-9H,10-13,23H2,1H3,(H2,24,25,26)
InChIKeyYDWVWZFMNNNBIY-UHFFFAOYSA-N
XLogP3.49
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.49
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-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate (CID 23031633) is [2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCOc2ccc(C(F)(F)F)cc2)o1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
The InChIKey is YDWVWZFMNNNBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3NO6P/c1-18(23,13-28-30(24,25)26)11-10-17-9-8-16(29-17)3-2-12-27-15-6-4-14(5-7-15)19(20,21)22/h4-9H,10-13,23H2,1H3,(H2,24,25,26).
What are the key properties of [2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate has a molecular weight of 447.35 g/mol, XLogP of 3.49, 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-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).