3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline

C14H13BrF3NS — CID 65489813

IUPAC3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCc1ccc(CNc2cc(Br)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H13BrF3NS/c1-2-12-3-4-13(20-12)8-19-11-6-9(14(16,17)18)5-10(15)7-11/h3-7,19H,2,8H2,1H3
InChIKeyUNJARTRYUJAODR-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.70
Rot. Bonds4

About 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline

3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 65489813) has the molecular formula C14H13BrF3NS and a molecular weight of 364.23 g/mol. Its IUPAC name is 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID65489813
Molecular FormulaC14H13BrF3NS
Molecular Weight364.23 g/mol
Exact Mass362.99
IUPAC Name3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCc1ccc(CNc2cc(Br)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H13BrF3NS/c1-2-12-3-4-13(20-12)8-19-11-6-9(14(16,17)18)5-10(15)7-11/h3-7,19H,2,8H2,1H3
InChIKeyUNJARTRYUJAODR-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)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

3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65491992
3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
CID 65489410
6-bromo-N-[(5-ethylthiophen-2-yl)methyl]naphthalen-2-amine
CID 81260087
3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491586
3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
CID 65491796
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
4-bromo-2,6-dichloro-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 28993341
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 65491000
3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
CID 65490231
N-[(2-aminophenyl)methyl]-3-bromo-5-(trifluoromethyl)aniline
CID 66418278
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
CID 106452141

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 65489813) is 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is CCc1ccc(CNc2cc(Br)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is UNJARTRYUJAODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NS/c1-2-12-3-4-13(20-12)8-19-11-6-9(14(16,17)18)5-10(15)7-11/h3-7,19H,2,8H2,1H3.
What are the key properties of 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 364.23 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65489813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).