1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate

C4H6F3O4P — CID 90860946

IUPAC1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate
SMILESCC=C(OP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C4H6F3O4P/c1-2-3(4(5,6)7)11-12(8,9)10/h2H,1H3,(H2,8,9,10)
InChIKeySKDWOUKNJURAQY-UHFFFAOYSA-N
MW206.06 g/mol
LogP1.56
Rot. Bonds2

About 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate

1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate (PubChem CID 90860946) has the molecular formula C4H6F3O4P and a molecular weight of 206.06 g/mol. Its IUPAC name is 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate
PubChem CID90860946
Molecular FormulaC4H6F3O4P
Molecular Weight206.06 g/mol
Exact Mass206.00
IUPAC Name1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate
SMILESCC=C(OP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C4H6F3O4P/c1-2-3(4(5,6)7)11-12(8,9)10/h2H,1H3,(H2,8,9,10)
InChIKeySKDWOUKNJURAQY-UHFFFAOYSA-N
XLogP1.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.06
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phosphono 2,2,2-trifluoroacetate
CID 57464439
3,3,3-trifluoroprop-1-en-2-yl dihydrogen phosphate
CID 101194809
1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
CID 175534100
(E)-2-phosphonooxybut-2-enoic acid
CID 59863751
[bromo(difluoro)methyl] dihydrogen phosphate
CID 141394885
trifluoromethyl dihydrogen phosphate
CID 23129820
O-phosphono ethanethioate
CID 155074786
dimethylphosphoryl 2,2,2-trifluoroacetate
CID 154646257
2-dimethylphosphoryloxy-3,3,3-trifluoroprop-1-ene
CID 175343744
[4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate
CID 57079381
acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid
CID 157192838
fluoro(methoxy)phosphinic acid
CID 23235630

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate?
The IUPAC name of 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate (CID 90860946) is 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate.
What is the SMILES notation for 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate?
The canonical SMILES for 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate is CC=C(OP(=O)(O)O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate?
The InChIKey is SKDWOUKNJURAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3O4P/c1-2-3(4(5,6)7)11-12(8,9)10/h2H,1H3,(H2,8,9,10).
What are the key properties of 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate?
1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate has a molecular weight of 206.06 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate is sourced from PubChem (CID 90860946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).