2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid

C12H11BrF3NO2 — CID 103254014

IUPAC2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO2/c13-9-3-1-6(5-8(9)12(14,15)16)17-10-4-2-7(10)11(18)19/h1,3,5,7,10,17H,2,4H2,(H,18,19)
InChIKeyYIDISWJCLFVJOE-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.74
Rot. Bonds3

About 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid

2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid (PubChem CID 103254014) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
PubChem CID103254014
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO2/c13-9-3-1-6(5-8(9)12(14,15)16)17-10-4-2-7(10)11(18)19/h1,3,5,7,10,17H,2,4H2,(H,18,19)
InChIKeyYIDISWJCLFVJOE-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-methyl-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103246962
2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974356
2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid
CID 103251380
2-(3-bromoanilino)cyclobutane-1-carboxylic acid
CID 103234478
cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 8919754
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 65484778
4-bromo-N-(3-cyclopropylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64595837
2-(4-phenylanilino)cyclobutane-1-carboxylic acid
CID 103230394
2-(2,6-dibromoanilino)cyclobutane-1-carboxylic acid
CID 107601036
2-(2,4-dibromoanilino)cyclobutane-1-carboxylic acid
CID 103247268
4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline
CID 107907073

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid (CID 103254014) is 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
The InChIKey is YIDISWJCLFVJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c13-9-3-1-6(5-8(9)12(14,15)16)17-10-4-2-7(10)11(18)19/h1,3,5,7,10,17H,2,4H2,(H,18,19).
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid has a molecular weight of 338.12 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103254014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).