4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline

C13H12F3NS — CID 61320274

IUPAC4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline
SMILESCc1cc(-c2ccc(N)cc2C(F)(F)F)c(C)s1
InChIInChI=1S/C13H12F3NS/c1-7-5-11(8(2)18-7)10-4-3-9(17)6-12(10)13(14,15)16/h3-6H,17H2,1-2H3
InChIKeyHTLMYNNORGFVDA-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.63
Rot. Bonds1

About 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline

4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline (PubChem CID 61320274) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline
PubChem CID61320274
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline
SMILESCc1cc(-c2ccc(N)cc2C(F)(F)F)c(C)s1
InChIInChI=1S/C13H12F3NS/c1-7-5-11(8(2)18-7)10-4-3-9(17)6-12(10)13(14,15)16/h3-6H,17H2,1-2H3
InChIKeyHTLMYNNORGFVDA-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.63
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-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline (CID 61320274) is 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline is Cc1cc(-c2ccc(N)cc2C(F)(F)F)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline?
The InChIKey is HTLMYNNORGFVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c1-7-5-11(8(2)18-7)10-4-3-9(17)6-12(10)13(14,15)16/h3-6H,17H2,1-2H3.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline?
4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline has a molecular weight of 271.31 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61320274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).