2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

C13H12F3NS — CID 63993191

IUPAC2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3NS/c1-7-5-6-18-13(7)8(2)17-10-4-3-9(14)11(15)12(10)16/h3-6,8,17H,1-2H3
InChIKeyZTICYTSNLJIWRH-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.65
Rot. Bonds3

About 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (PubChem CID 63993191) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
PubChem CID63993191
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3NS/c1-7-5-6-18-13(7)8(2)17-10-4-3-9(14)11(15)12(10)16/h3-6,8,17H,1-2H3
InChIKeyZTICYTSNLJIWRH-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63990811
5-fluoro-2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993598
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
CID 63993254
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzamide
CID 63990643
2-ethoxy-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992858
4-chloro-1-N,1-N-dimethyl-2-N-[1-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 63992277
2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993019
2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 83077042
2,3,4-trifluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43192515

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (CID 63993191) is 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is Cc1ccsc1C(C)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is ZTICYTSNLJIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c1-7-5-6-18-13(7)8(2)17-10-4-3-9(14)11(15)12(10)16/h3-6,8,17H,1-2H3.
What are the key properties of 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 271.31 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 63993191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).