2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate

C7H13F3NO5P — CID 123595554

IUPAC2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate
SMILESCCCC(COP(=O)(O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C7H13F3NO5P/c1-2-3-5(4-16-17(13,14)15)11-6(12)7(8,9)10/h5H,2-4H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyBOUMETNPTOBUJE-UHFFFAOYSA-N
MW279.15 g/mol
LogP0.94
Rot. Bonds6

About 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate

2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate (PubChem CID 123595554) has the molecular formula C7H13F3NO5P and a molecular weight of 279.15 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate
PubChem CID123595554
Molecular FormulaC7H13F3NO5P
Molecular Weight279.15 g/mol
Exact Mass279.05
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate
SMILESCCCC(COP(=O)(O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C7H13F3NO5P/c1-2-3-5(4-16-17(13,14)15)11-6(12)7(8,9)10/h5H,2-4H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyBOUMETNPTOBUJE-UHFFFAOYSA-N
XLogP0.94
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate (CID 123595554) is 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate is CCCC(COP(=O)(O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate?
The InChIKey is BOUMETNPTOBUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3NO5P/c1-2-3-5(4-16-17(13,14)15)11-6(12)7(8,9)10/h5H,2-4H2,1H3,(H,11,12)(H2,13,14,15).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate?
2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate has a molecular weight of 279.15 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate is sourced from PubChem (CID 123595554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).