2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid

C15H18F3O6P — CID 19357676

IUPAC2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
SMILESCC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3O6P/c1-9(12(14(21)22)5-6-13(19)20)25(23,24)8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7,9,12H,5-6,8H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyYMEMUUKZWAQHDE-UHFFFAOYSA-N
MW382.27 g/mol
LogP3.43
Rot. Bonds8

About 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid

2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid (PubChem CID 19357676) has the molecular formula C15H18F3O6P and a molecular weight of 382.27 g/mol. Its IUPAC name is 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
PubChem CID19357676
Molecular FormulaC15H18F3O6P
Molecular Weight382.27 g/mol
Exact Mass382.08
IUPAC Name2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
SMILESCC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3O6P/c1-9(12(14(21)22)5-6-13(19)20)25(23,24)8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7,9,12H,5-6,8H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyYMEMUUKZWAQHDE-UHFFFAOYSA-N
XLogP3.43
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
CID 18472848
[3-(trifluoromethyl)phenyl]methylphosphonamidic acid
CID 57291400
2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
CID 22460482
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid (CID 19357676) is 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid is CC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid?
The InChIKey is YMEMUUKZWAQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3O6P/c1-9(12(14(21)22)5-6-13(19)20)25(23,24)8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7,9,12H,5-6,8H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid?
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid has a molecular weight of 382.27 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid is sourced from PubChem (CID 19357676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).