4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate

C6H11F3NO5P — CID 87493571

IUPAC4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
SMILESO=C(NCCCCOP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C6H11F3NO5P/c7-6(8,9)5(11)10-3-1-2-4-15-16(12,13)14/h1-4H2,(H,10,11)(H2,12,13,14)
InChIKeyVUPNPPONGXCXJX-UHFFFAOYSA-N
MW265.12 g/mol
LogP0.55
Rot. Bonds6

About 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate

4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate (PubChem CID 87493571) has the molecular formula C6H11F3NO5P and a molecular weight of 265.12 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
PubChem CID87493571
Molecular FormulaC6H11F3NO5P
Molecular Weight265.12 g/mol
Exact Mass265.03
IUPAC Name4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
SMILESO=C(NCCCCOP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C6H11F3NO5P/c7-6(8,9)5(11)10-3-1-2-4-15-16(12,13)14/h1-4H2,(H,10,11)(H2,12,13,14)
InChIKeyVUPNPPONGXCXJX-UHFFFAOYSA-N
XLogP0.55
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

diethyl 5-[(2,2,2-trifluoroacetyl)amino]pentyl phosphate
CID 10711824
bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate
CID 140602645
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
CID 11668829
ethoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphinic acid
CID 59131645
bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 171931035
39-phosphonooxynonatriacontylcarbamodithioic acid
CID 87685313
30-phosphonooxytriacontylcarbamodithioic acid
CID 87684317
34-phosphonooxytetratriacontylcarbamodithioic acid
CID 87684579
15-phosphonooxypentadecylcarbamodithioic acid
CID 87683524
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
CID 152610717
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate?
The IUPAC name of 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate (CID 87493571) is 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate.
What is the SMILES notation for 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate?
The canonical SMILES for 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate is O=C(NCCCCOP(=O)(O)O)C(F)(F)F.
What is the InChIKey of 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate?
The InChIKey is VUPNPPONGXCXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3NO5P/c7-6(8,9)5(11)10-3-1-2-4-15-16(12,13)14/h1-4H2,(H,10,11)(H2,12,13,14).
What are the key properties of 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate?
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate has a molecular weight of 265.12 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate is sourced from PubChem (CID 87493571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).