4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid

C12H9F6NO3 — CID 2797755

IUPAC4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(21)22/h3-5H,1-2H2,(H,19,20)(H,21,22)
InChIKeyGJVICDICBOISAR-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.53
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid

4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 2797755) has the molecular formula C12H9F6NO3 and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID2797755
Molecular FormulaC12H9F6NO3
Molecular Weight329.20 g/mol
Exact Mass329.05
IUPAC Name4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(21)22/h3-5H,1-2H2,(H,19,20)(H,21,22)
InChIKeyGJVICDICBOISAR-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 2797755) is 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is GJVICDICBOISAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO3/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(21)22/h3-5H,1-2H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 329.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 2797755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).