2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid

C13H11F3O6 — CID 170564928

IUPAC2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O6/c14-13(15,16)8-3-1-7(2-4-8)12(11(21)22,5-9(17)18)6-10(19)20/h1-4H,5-6H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMNBHENCUTYUWSI-UHFFFAOYSA-N
MW320.22 g/mol
LogP1.98
Rot. Bonds6

About 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid

2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid (PubChem CID 170564928) has the molecular formula C13H11F3O6 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
PubChem CID170564928
Molecular FormulaC13H11F3O6
Molecular Weight320.22 g/mol
Exact Mass320.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O6/c14-13(15,16)8-3-1-7(2-4-8)12(11(21)22,5-9(17)18)6-10(19)20/h1-4H,5-6H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMNBHENCUTYUWSI-UHFFFAOYSA-N
XLogP1.98
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid
CID 88902144
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 65234264
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
2-[[4-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 69381817
2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 62397044
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
CID 162584243
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid (CID 170564928) is 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid?
The InChIKey is MNBHENCUTYUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O6/c14-13(15,16)8-3-1-7(2-4-8)12(11(21)22,5-9(17)18)6-10(19)20/h1-4H,5-6H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid?
2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid has a molecular weight of 320.22 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 170564928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).