2,2-difluorobutyl dihydrogen phosphate

C4H9F2O4P — CID 151010291

IUPAC2,2-difluorobutyl dihydrogen phosphate
SMILESCCC(F)(F)COP(=O)(O)O
InChIInChI=1S/C4H9F2O4P/c1-2-4(5,6)3-10-11(7,8)9/h2-3H2,1H3,(H2,7,8,9)
InChIKeyLVYFCNOVGVPQRA-UHFFFAOYSA-N
MW190.08 g/mol
LogP1.14
Rot. Bonds4

About 2,2-difluorobutyl dihydrogen phosphate

2,2-difluorobutyl dihydrogen phosphate (PubChem CID 151010291) has the molecular formula C4H9F2O4P and a molecular weight of 190.08 g/mol. Its IUPAC name is 2,2-difluorobutyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-difluorobutyl dihydrogen phosphate
PubChem CID151010291
Molecular FormulaC4H9F2O4P
Molecular Weight190.08 g/mol
Exact Mass190.02
IUPAC Name2,2-difluorobutyl dihydrogen phosphate
SMILESCCC(F)(F)COP(=O)(O)O
InChIInChI=1S/C4H9F2O4P/c1-2-4(5,6)3-10-11(7,8)9/h2-3H2,1H3,(H2,7,8,9)
InChIKeyLVYFCNOVGVPQRA-UHFFFAOYSA-N
XLogP1.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.08
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Monobutyl phosphate
CID 15389
Poly(difluoromethylene), alpha-fluoro-omega-(2-(phosphonooxy)ethyl)-
CID 171655
Acid butyl phosphate
CID 22600852
Bis(3,3,3-trifluoropropyl) hydrogen phosphate
CID 171653
2,2,3,3,4,4,4-Heptafluorobutyl hydrogen phosphate
CID 138396489
2,2,3,3,4,4,4-Heptafluorobutyl Dihydrogen Phosphate
CID 138396490
Bis(2,2,3,3-tetrafluoropropyl)phosphoric acid
CID 12516190
Phosphoric acid, dibutyl (2,2,2-trifluoroethyl) ester
CID 6424864
Methyl bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 12516193
1-[Propoxy(trifluoromethyl)phosphoryl]oxypropane
CID 102450606
Phosphoric acid, dibutyl 2,2,3,3-tetrafluoropropyl ester
CID 6425373
Ethyl propyl (trifluoromethyl)phosphonate
CID 13207015

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutyl dihydrogen phosphate?
The IUPAC name of 2,2-difluorobutyl dihydrogen phosphate (CID 151010291) is 2,2-difluorobutyl dihydrogen phosphate.
What is the SMILES notation for 2,2-difluorobutyl dihydrogen phosphate?
The canonical SMILES for 2,2-difluorobutyl dihydrogen phosphate is CCC(F)(F)COP(=O)(O)O.
What is the InChIKey of 2,2-difluorobutyl dihydrogen phosphate?
The InChIKey is LVYFCNOVGVPQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F2O4P/c1-2-4(5,6)3-10-11(7,8)9/h2-3H2,1H3,(H2,7,8,9).
What are the key properties of 2,2-difluorobutyl dihydrogen phosphate?
2,2-difluorobutyl dihydrogen phosphate has a molecular weight of 190.08 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutyl dihydrogen phosphate is sourced from PubChem (CID 151010291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).