4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline

C12H9BrF3NS — CID 65283403

IUPAC4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline
SMILESCc1cc(Br)c(-c2ccc(N)cc2C(F)(F)F)s1
InChIInChI=1S/C12H9BrF3NS/c1-6-4-10(13)11(18-6)8-3-2-7(17)5-9(8)12(14,15)16/h2-5H,17H2,1H3
InChIKeyKABGSNIAAANKQA-UHFFFAOYSA-N
MW336.18 g/mol
LogP5.09
Rot. Bonds1

About 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline

4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline (PubChem CID 65283403) has the molecular formula C12H9BrF3NS and a molecular weight of 336.18 g/mol. Its IUPAC name is 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline
PubChem CID65283403
Molecular FormulaC12H9BrF3NS
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Name4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline
SMILESCc1cc(Br)c(-c2ccc(N)cc2C(F)(F)F)s1
InChIInChI=1S/C12H9BrF3NS/c1-6-4-10(13)11(18-6)8-3-2-7(17)5-9(8)12(14,15)16/h2-5H,17H2,1H3
InChIKeyKABGSNIAAANKQA-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.18
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline (CID 65283403) is 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline is Cc1cc(Br)c(-c2ccc(N)cc2C(F)(F)F)s1.
What is the InChIKey of 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline?
The InChIKey is KABGSNIAAANKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NS/c1-6-4-10(13)11(18-6)8-3-2-7(17)5-9(8)12(14,15)16/h2-5H,17H2,1H3.
What are the key properties of 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline?
4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline has a molecular weight of 336.18 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylthiophen-2-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 65283403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).