3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid

C12H11BrF3NO3 — CID 136556646

IUPAC3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid
SMILESCC(CC(F)(F)F)NC(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H11BrF3NO3/c1-6(5-12(14,15)16)17-10(18)7-2-8(11(19)20)4-9(13)3-7/h2-4,6H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyUZTYKFVOVFRRHN-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid

3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid (PubChem CID 136556646) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid
PubChem CID136556646
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid
SMILESCC(CC(F)(F)F)NC(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H11BrF3NO3/c1-6(5-12(14,15)16)17-10(18)7-2-8(11(19)20)4-9(13)3-7/h2-4,6H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyUZTYKFVOVFRRHN-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid (CID 136556646) is 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid is CC(CC(F)(F)F)NC(=O)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid?
The InChIKey is UZTYKFVOVFRRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c1-6(5-12(14,15)16)17-10(18)7-2-8(11(19)20)4-9(13)3-7/h2-4,6H,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid?
3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid has a molecular weight of 354.12 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4,4,4-trifluorobutan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 136556646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).