2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid

C15H15F6O6P — CID 10884611

IUPAC2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H15F6O6P/c16-14(17,18)10-3-8(4-11(5-10)15(19,20)21)6-28(26,27)7-9(13(24)25)1-2-12(22)23/h3-5,9H,1-2,6-7H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyNABFGFPVXGGGSD-UHFFFAOYSA-N
MW436.24 g/mol
LogP4.06
Rot. Bonds8

About 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 10884611) has the molecular formula C15H15F6O6P and a molecular weight of 436.24 g/mol. Its IUPAC name is 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID10884611
Molecular FormulaC15H15F6O6P
Molecular Weight436.24 g/mol
Exact Mass436.05
IUPAC Name2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H15F6O6P/c16-14(17,18)10-3-8(4-11(5-10)15(19,20)21)6-28(26,27)7-9(13(24)25)1-2-12(22)23/h3-5,9H,1-2,6-7H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyNABFGFPVXGGGSD-UHFFFAOYSA-N
XLogP4.06
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 54.06
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)anilino]methyl]phosphoryl]methyl]pentanedioic acid
CID 22460482
2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 142037529
2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid
CID 68802191
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
CID 18472848
2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid
CID 22460636
2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
CID 90997492
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434

Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid (CID 10884611) is 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is NABFGFPVXGGGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6O6P/c16-14(17,18)10-3-8(4-11(5-10)15(19,20)21)6-28(26,27)7-9(13(24)25)1-2-12(22)23/h3-5,9H,1-2,6-7H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 436.24 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 10884611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).