3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid

C15H15ClF3NO2S — CID 67842918

IUPAC3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccs1.Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H10O2S.C7H5ClF3N/c1-8(2,7(9)10)6-4-3-5-11-6;8-6-3-4(12)1-2-5(6)7(9,10)11/h3-5H,1-2H3,(H,9,10);1-3H,12H2
InChIKeyKXMMGTQWGUVQGR-UHFFFAOYSA-N
MW365.80 g/mol
LogP5.05
Rot. Bonds2

About 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid

3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid (PubChem CID 67842918) has the molecular formula C15H15ClF3NO2S and a molecular weight of 365.80 g/mol. Its IUPAC name is 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid
PubChem CID67842918
Molecular FormulaC15H15ClF3NO2S
Molecular Weight365.80 g/mol
Exact Mass365.05
IUPAC Name3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccs1.Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H10O2S.C7H5ClF3N/c1-8(2,7(9)10)6-4-3-5-11-6;8-6-3-4(12)1-2-5(6)7(9,10)11/h3-5H,1-2H3,(H,9,10);1-3H,12H2
InChIKeyKXMMGTQWGUVQGR-UHFFFAOYSA-N
XLogP5.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.80
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid (CID 67842918) is 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid is CC(C)(C(=O)O)c1cccs1.Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid?
The InChIKey is KXMMGTQWGUVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S.C7H5ClF3N/c1-8(2,7(9)10)6-4-3-5-11-6;8-6-3-4(12)1-2-5(6)7(9,10)11/h3-5H,1-2H3,(H,9,10);1-3H,12H2.
What are the key properties of 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid?
3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid has a molecular weight of 365.80 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 67842918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).