2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid

C14H17F3NO6P — CID 22460482

IUPAC2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CNc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H17F3NO6P/c15-14(16,17)10-2-1-3-11(6-10)18-8-25(23,24)7-9(13(21)22)4-5-12(19)20/h1-3,6,9,18H,4-5,7-8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeySSLJGKGUDRVZOI-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.91
Rot. Bonds9

About 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid

2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid (PubChem CID 22460482) has the molecular formula C14H17F3NO6P and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
PubChem CID22460482
Molecular FormulaC14H17F3NO6P
Molecular Weight383.26 g/mol
Exact Mass383.07
IUPAC Name2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CNc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H17F3NO6P/c15-14(16,17)10-2-1-3-11(6-10)18-8-25(23,24)7-9(13(21)22)4-5-12(19)20/h1-3,6,9,18H,4-5,7-8H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeySSLJGKGUDRVZOI-UHFFFAOYSA-N
XLogP2.91
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.91
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-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
CID 18472848
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 142037529
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol
CID 1477628
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid (CID 22460482) is 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)CNc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid?
The InChIKey is SSLJGKGUDRVZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3NO6P/c15-14(16,17)10-2-1-3-11(6-10)18-8-25(23,24)7-9(13(21)22)4-5-12(19)20/h1-3,6,9,18H,4-5,7-8H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid?
2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid has a molecular weight of 383.26 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22460482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).