3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid

C14H16F3NO3 — CID 3983094

IUPAC3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-13(2,8-12(20)21)7-11(19)18-10-5-3-4-9(6-10)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHFYTZMDMZSJWAF-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.53
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid

3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 3983094) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
PubChem CID3983094
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-13(2,8-12(20)21)7-11(19)18-10-5-3-4-9(6-10)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHFYTZMDMZSJWAF-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (CID 3983094) is 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is HFYTZMDMZSJWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,8-12(20)21)7-11(19)18-10-5-3-4-9(6-10)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 303.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 3983094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).