5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid

C12H11BrF3NO3 — CID 19047124

IUPAC5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO3/c13-8-1-3-9(4-2-8)17-10(18)5-7(6-11(19)20)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)(H,19,20)
InChIKeyMPOMFFLHARWPOC-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.43
Rot. Bonds5

About 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid

5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid (PubChem CID 19047124) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid
PubChem CID19047124
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO3/c13-8-1-3-9(4-2-8)17-10(18)5-7(6-11(19)20)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)(H,19,20)
InChIKeyMPOMFFLHARWPOC-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid (CID 19047124) is 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid is O=C(O)CC(CC(=O)Nc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid?
The InChIKey is MPOMFFLHARWPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c13-8-1-3-9(4-2-8)17-10(18)5-7(6-11(19)20)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid?
5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid has a molecular weight of 354.12 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromoanilino)-5-oxo-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 19047124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).