2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid

C13H14F3NO2 — CID 103255428

IUPAC2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1NC1CCC1C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-7-2-3-8(13(14,15)16)6-11(7)17-10-5-4-9(10)12(18)19/h2-3,6,9-10,17H,4-5H2,1H3,(H,18,19)
InChIKeyXWBHIONACBZBNS-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.29
Rot. Bonds3

About 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid

2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid (PubChem CID 103255428) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
PubChem CID103255428
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1NC1CCC1C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-7-2-3-8(13(14,15)16)6-11(7)17-10-5-4-9(10)12(18)19/h2-3,6,9-10,17H,4-5H2,1H3,(H,18,19)
InChIKeyXWBHIONACBZBNS-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid (CID 103255428) is 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid is Cc1ccc(C(F)(F)F)cc1NC1CCC1C(=O)O.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
The InChIKey is XWBHIONACBZBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-7-2-3-8(13(14,15)16)6-11(7)17-10-5-4-9(10)12(18)19/h2-3,6,9-10,17H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid?
2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103255428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).