methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate

C5H10F3O4P — CID 87127886

IUPACmethyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate
SMILESCCC(OP(=O)(O)OC)C(F)(F)F
InChIInChI=1S/C5H10F3O4P/c1-3-4(5(6,7)8)12-13(9,10)11-2/h4H,3H2,1-2H3,(H,9,10)
InChIKeyGMEWVXJXGXNQNO-UHFFFAOYSA-N
MW222.10 g/mol
LogP2.09
Rot. Bonds4

About methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate

methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate (PubChem CID 87127886) has the molecular formula C5H10F3O4P and a molecular weight of 222.10 g/mol. Its IUPAC name is methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate
PubChem CID87127886
Molecular FormulaC5H10F3O4P
Molecular Weight222.10 g/mol
Exact Mass222.03
IUPAC Namemethyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate
SMILESCCC(OP(=O)(O)OC)C(F)(F)F
InChIInChI=1S/C5H10F3O4P/c1-3-4(5(6,7)8)12-13(9,10)11-2/h4H,3H2,1-2H3,(H,9,10)
InChIKeyGMEWVXJXGXNQNO-UHFFFAOYSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate?
The IUPAC name of methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate (CID 87127886) is methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate.
What is the SMILES notation for methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate?
The canonical SMILES for methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate is CCC(OP(=O)(O)OC)C(F)(F)F.
What is the InChIKey of methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate?
The InChIKey is GMEWVXJXGXNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3O4P/c1-3-4(5(6,7)8)12-13(9,10)11-2/h4H,3H2,1-2H3,(H,9,10).
What are the key properties of methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate?
methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate has a molecular weight of 222.10 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,1-trifluorobutan-2-yl hydrogen phosphate is sourced from PubChem (CID 87127886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).