5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid

C14H13F6NO3 — CID 2732321

IUPAC5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO3/c1-7(3-12(23)24)2-11(22)21-10-5-8(13(15,16)17)4-9(6-10)14(18,19)20/h4-7H,2-3H2,1H3,(H,21,22)(H,23,24)
InChIKeyUXAILUBQNRXBGU-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.16
Rot. Bonds5

About 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid

5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid (PubChem CID 2732321) has the molecular formula C14H13F6NO3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
PubChem CID2732321
Molecular FormulaC14H13F6NO3
Molecular Weight357.25 g/mol
Exact Mass357.08
IUPAC Name5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO3/c1-7(3-12(23)24)2-11(22)21-10-5-8(13(15,16)17)4-9(6-10)14(18,19)20/h4-7H,2-3H2,1H3,(H,21,22)(H,23,24)
InChIKeyUXAILUBQNRXBGU-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid (CID 2732321) is 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
The InChIKey is UXAILUBQNRXBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO3/c1-7(3-12(23)24)2-11(22)21-10-5-8(13(15,16)17)4-9(6-10)14(18,19)20/h4-7H,2-3H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2732321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).