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

C12H8F6O5 — CID 139684663

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
SMILESO=C(O)C(O)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H8F6O5/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)4-10(23,8(19)20)9(21)22/h1-3,23H,4H2,(H,19,20)(H,21,22)
InChIKeyCKSQZGBLQSMTNI-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.17
Rot. Bonds4

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

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid (PubChem CID 139684663) has the molecular formula C12H8F6O5 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
PubChem CID139684663
Molecular FormulaC12H8F6O5
Molecular Weight346.18 g/mol
Exact Mass346.03
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
SMILESO=C(O)C(O)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H8F6O5/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)4-10(23,8(19)20)9(21)22/h1-3,23H,4H2,(H,19,20)(H,21,22)
InChIKeyCKSQZGBLQSMTNI-UHFFFAOYSA-N
XLogP2.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride
CID 46838904
1,2-bis[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 172768218
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid
CID 139684661
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropan-2-ol
CID 91657147
1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
CID 134492440
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid (CID 139684663) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid is O=C(O)C(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]-2-hydroxypropanedioic acid?
The InChIKey is CKSQZGBLQSMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O5/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)4-10(23,8(19)20)9(21)22/h1-3,23H,4H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid has a molecular weight of 346.18 g/mol, XLogP of 2.17, 4 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]-2-hydroxypropanedioic acid is sourced from PubChem (CID 139684663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).