3-[2-(trifluoromethyl)phenyl]pentanedioic acid

C12H11F3O4 — CID 66618920

IUPAC3-[2-(trifluoromethyl)phenyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-4-2-1-3-8(9)7(5-10(16)17)6-11(18)19/h1-4,7H,5-6H2,(H,16,17)(H,18,19)
InChIKeyVVGSOCJYVFROHF-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.74
Rot. Bonds5

About 3-[2-(trifluoromethyl)phenyl]pentanedioic acid

3-[2-(trifluoromethyl)phenyl]pentanedioic acid (PubChem CID 66618920) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]pentanedioic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]pentanedioic acid
PubChem CID66618920
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name3-[2-(trifluoromethyl)phenyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-4-2-1-3-8(9)7(5-10(16)17)6-11(18)19/h1-4,7H,5-6H2,(H,16,17)(H,18,19)
InChIKeyVVGSOCJYVFROHF-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 175735920
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
4-amino-3-(2-tert-butylphenyl)butanoic acid
CID 84797586
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]pentanedioic acid?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]pentanedioic acid (CID 66618920) is 3-[2-(trifluoromethyl)phenyl]pentanedioic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]pentanedioic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]pentanedioic acid is O=C(O)CC(CC(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]pentanedioic acid?
The InChIKey is VVGSOCJYVFROHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)9-4-2-1-3-8(9)7(5-10(16)17)6-11(18)19/h1-4,7H,5-6H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(trifluoromethyl)phenyl]pentanedioic acid?
3-[2-(trifluoromethyl)phenyl]pentanedioic acid has a molecular weight of 276.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]pentanedioic acid is sourced from PubChem (CID 66618920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).