1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid

C11H9BrF3NO2 — CID 107285564

IUPAC1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C11H9BrF3NO2/c12-6-1-2-7(11(13,14)15)8(5-6)16-10(3-4-10)9(17)18/h1-2,5,16H,3-4H2,(H,17,18)
InChIKeyPARTYCOFKWPBBN-UHFFFAOYSA-N
MW324.10 g/mol
LogP3.50
Rot. Bonds3

About 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid

1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid (PubChem CID 107285564) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid
PubChem CID107285564
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C11H9BrF3NO2/c12-6-1-2-7(11(13,14)15)8(5-6)16-10(3-4-10)9(17)18/h1-2,5,16H,3-4H2,(H,17,18)
InChIKeyPARTYCOFKWPBBN-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid (CID 107285564) is 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid is O=C(O)C1(Nc2cc(Br)ccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid?
The InChIKey is PARTYCOFKWPBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-6-1-2-7(11(13,14)15)8(5-6)16-10(3-4-10)9(17)18/h1-2,5,16H,3-4H2,(H,17,18).
What are the key properties of 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid?
1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid has a molecular weight of 324.10 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethyl)anilino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107285564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).