2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid

C11H11BrF3NO2 — CID 103231673

IUPAC2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1ccc(NCC(C(=O)O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF3NO2/c1-6-2-3-9(8(12)4-6)16-5-7(10(17)18)11(13,14)15/h2-4,7,16H,5H2,1H3,(H,17,18)
InChIKeyOKZWEMXQKZFGSF-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.43
Rot. Bonds4

About 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid

2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103231673) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103231673
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1ccc(NCC(C(=O)O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF3NO2/c1-6-2-3-9(8(12)4-6)16-5-7(10(17)18)11(13,14)15/h2-4,7,16H,5H2,1H3,(H,17,18)
InChIKeyOKZWEMXQKZFGSF-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid (CID 103231673) is 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid is Cc1ccc(NCC(C(=O)O)C(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is OKZWEMXQKZFGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-6-2-3-9(8(12)4-6)16-5-7(10(17)18)11(13,14)15/h2-4,7,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 326.11 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103231673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).