butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate

C9H16F3O4P — CID 166490002

IUPACbutyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
SMILESC=CCOP(=O)(OCCCC)OCC(F)(F)F
InChIInChI=1S/C9H16F3O4P/c1-3-5-7-15-17(13,14-6-4-2)16-8-9(10,11)12/h4H,2-3,5-8H2,1H3
InChIKeyQAGPWLKEWKSVQM-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.69
Rot. Bonds9

About butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate

butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate (PubChem CID 166490002) has the molecular formula C9H16F3O4P and a molecular weight of 276.19 g/mol. Its IUPAC name is butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate.

Molecular Properties

Compound Namebutyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
PubChem CID166490002
Molecular FormulaC9H16F3O4P
Molecular Weight276.19 g/mol
Exact Mass276.07
IUPAC Namebutyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
SMILESC=CCOP(=O)(OCCCC)OCC(F)(F)F
InChIInChI=1S/C9H16F3O4P/c1-3-5-7-15-17(13,14-6-4-2)16-8-9(10,11)12/h4H,2-3,5-8H2,1H3
InChIKeyQAGPWLKEWKSVQM-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
CID 159854943
octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
CID 87338296
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
butyl dihexyl phosphate
CID 22497695
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
bis(fluoromethyl) 2,2,2-trifluoroethyl phosphate
CID 170100771
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate?
The IUPAC name of butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate (CID 166490002) is butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate.
What is the SMILES notation for butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate?
The canonical SMILES for butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate is C=CCOP(=O)(OCCCC)OCC(F)(F)F.
What is the InChIKey of butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate?
The InChIKey is QAGPWLKEWKSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3O4P/c1-3-5-7-15-17(13,14-6-4-2)16-8-9(10,11)12/h4H,2-3,5-8H2,1H3.
What are the key properties of butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate?
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate has a molecular weight of 276.19 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate is sourced from PubChem (CID 166490002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).