1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid

C5H7F6O3P — CID 22270252

IUPAC1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid
SMILESO=P(O)(O)C(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H7F6O3P/c6-4(7,8)1-3(15(12,13)14)2-5(9,10)11/h3H,1-2H2,(H2,12,13,14)
InChIKeyAETQZZOFZIFQKO-UHFFFAOYSA-N
MW260.07 g/mol
LogP2.44
Rot. Bonds3

About 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid

1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid (PubChem CID 22270252) has the molecular formula C5H7F6O3P and a molecular weight of 260.07 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid
PubChem CID22270252
Molecular FormulaC5H7F6O3P
Molecular Weight260.07 g/mol
Exact Mass260.00
IUPAC Name1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid
SMILESO=P(O)(O)C(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H7F6O3P/c6-4(7,8)1-3(15(12,13)14)2-5(9,10)11/h3H,1-2H2,(H2,12,13,14)
InChIKeyAETQZZOFZIFQKO-UHFFFAOYSA-N
XLogP2.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
CID 87107506
(4,4,4-trifluoro-2-phenylbutyl)phosphonic acid
CID 66797426
(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
CID 150136088
3-phosphonopentane-1,1,1-tricarboxylic acid
CID 88804997
(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
CID 135236404
ethenyl(4,4,4-trifluorobutan-2-yl)phosphinic acid
CID 87155591
bromo(trifluoro)methane;phosphoric acid
CID 172736690
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one
CID 154069604
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674
(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
CID 11435220

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid?
The IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid (CID 22270252) is 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid?
The canonical SMILES for 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid is O=P(O)(O)C(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid?
The InChIKey is AETQZZOFZIFQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6O3P/c6-4(7,8)1-3(15(12,13)14)2-5(9,10)11/h3H,1-2H2,(H2,12,13,14).
What are the key properties of 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid?
1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid has a molecular weight of 260.07 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid is sourced from PubChem (CID 22270252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).