(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate

C6H9F6O4P — CID 118090901

IUPAC(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
SMILESCC(OP(=O)(O)O)(C(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C6H9F6O4P/c1-6(2(7)4(9)10,3(8)5(11)12)16-17(13,14)15/h2-5H,1H3,(H2,13,14,15)
InChIKeyIACQJLLLXAGMFO-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.06
Rot. Bonds6

About (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate

(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate (PubChem CID 118090901) has the molecular formula C6H9F6O4P and a molecular weight of 290.10 g/mol. Its IUPAC name is (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
PubChem CID118090901
Molecular FormulaC6H9F6O4P
Molecular Weight290.10 g/mol
Exact Mass290.01
IUPAC Name(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
SMILESCC(OP(=O)(O)O)(C(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C6H9F6O4P/c1-6(2(7)4(9)10,3(8)5(11)12)16-17(13,14)15/h2-5H,1H3,(H2,13,14,15)
InChIKeyIACQJLLLXAGMFO-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

trifluoromethyl dihydrogen phosphate
CID 23129820
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
CID 141164349
(2,4-dimethyl-3-oxopentan-2-yl) dihydrogen phosphate
CID 177092698
(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
CID 151636564
1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate
CID 87764852
[bromo(difluoro)methyl] dihydrogen phosphate
CID 141394885
(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
2-nitropropan-2-yl dihydrogen phosphate
CID 174596835
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
[hydroxy(dimethoxy)methyl] dihydrogen phosphate
CID 11851022
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109

Frequently Asked Questions

What is the IUPAC name of (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
The IUPAC name of (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate (CID 118090901) is (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
The canonical SMILES for (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate is CC(OP(=O)(O)O)(C(F)C(F)F)C(F)C(F)F.
What is the InChIKey of (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
The InChIKey is IACQJLLLXAGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F6O4P/c1-6(2(7)4(9)10,3(8)5(11)12)16-17(13,14)15/h2-5H,1H3,(H2,13,14,15).
What are the key properties of (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate?
(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate has a molecular weight of 290.10 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 118090901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).