5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

C14H15BrF3NO3 — CID 2810417

IUPAC5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3NO3/c1-13(2,7-12(21)22)6-11(20)19-8-3-4-10(15)9(5-8)14(16,17)18/h3-5H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPQENNNKUMBGKGV-UHFFFAOYSA-N
MW382.18 g/mol
LogP4.30
Rot. Bonds5

About 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2810417) has the molecular formula C14H15BrF3NO3 and a molecular weight of 382.18 g/mol. Its IUPAC name is 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2810417
Molecular FormulaC14H15BrF3NO3
Molecular Weight382.18 g/mol
Exact Mass381.02
IUPAC Name5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3NO3/c1-13(2,7-12(21)22)6-11(20)19-8-3-4-10(15)9(5-8)14(16,17)18/h3-5H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPQENNNKUMBGKGV-UHFFFAOYSA-N
XLogP4.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 2810417) is 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is PQENNNKUMBGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO3/c1-13(2,7-12(21)22)6-11(20)19-8-3-4-10(15)9(5-8)14(16,17)18/h3-5H,6-7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 382.18 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2810417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).