(1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

C7H10FNO6P2 — CID 12066684

IUPAC(1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(F)(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C7H10FNO6P2/c8-7(16(10,11)12,17(13,14)15)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyHHDUHWLBPDOLIL-UHFFFAOYSA-N
MW285.10 g/mol
LogP0.60
Rot. Bonds4

About (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

(1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (PubChem CID 12066684) has the molecular formula C7H10FNO6P2 and a molecular weight of 285.10 g/mol. Its IUPAC name is (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.

Molecular Properties

Compound Name(1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
PubChem CID12066684
Molecular FormulaC7H10FNO6P2
Molecular Weight285.10 g/mol
Exact Mass285.00
IUPAC Name(1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(F)(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C7H10FNO6P2/c8-7(16(10,11)12,17(13,14)15)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyHHDUHWLBPDOLIL-UHFFFAOYSA-N
XLogP0.60
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methylpyridine
CID 7970
Risedronate
CID 5245
4-Vinylpyridine
CID 7502
Risedronate Sodium
CID 4194514
3-Ethylpyridine
CID 10823
3-Butylpyridine
CID 10874
3-Pentylpyridine
CID 238307
4-Ethylpyridine
CID 10822
2,3-Lutidine
CID 11420
3-Ethyl-4-methylpyridine
CID 68254
3-Isobutyl pyridine
CID 61715
3,4-Dimethylpyridine
CID 11417

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The IUPAC name of (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (CID 12066684) is (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.
What is the SMILES notation for (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The canonical SMILES for (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is O=P(O)(O)C(F)(Cc1cccnc1)P(=O)(O)O.
What is the InChIKey of (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The InChIKey is HHDUHWLBPDOLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO6P2/c8-7(16(10,11)12,17(13,14)15)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
(1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid has a molecular weight of 285.10 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is sourced from PubChem (CID 12066684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).