2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid

C13H17FNO6P — CID 22460555

IUPAC2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CNc1ccccc1F)C(=O)O
InChIInChI=1S/C13H17FNO6P/c14-10-3-1-2-4-11(10)15-8-22(20,21)7-9(13(18)19)5-6-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLQEVWDQDCOMKCT-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.03
Rot. Bonds9

About 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 22460555) has the molecular formula C13H17FNO6P and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID22460555
Molecular FormulaC13H17FNO6P
Molecular Weight333.25 g/mol
Exact Mass333.08
IUPAC Name2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CNc1ccccc1F)C(=O)O
InChIInChI=1S/C13H17FNO6P/c14-10-3-1-2-4-11(10)15-8-22(20,21)7-9(13(18)19)5-6-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLQEVWDQDCOMKCT-UHFFFAOYSA-N
XLogP2.03
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
CID 22460482
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid
CID 22460636
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460516
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593
2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460640
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid (CID 22460555) is 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)CNc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is LQEVWDQDCOMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FNO6P/c14-10-3-1-2-4-11(10)15-8-22(20,21)7-9(13(18)19)5-6-12(16)17/h1-4,9,15H,5-8H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 333.25 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22460555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).