2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline

C15H15BrF3NS — CID 115511592

IUPAC2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1cc(C(C)Nc2ccc(C(F)(F)F)cc2Br)c(C)s1
InChIInChI=1S/C15H15BrF3NS/c1-8-6-12(10(3)21-8)9(2)20-14-5-4-11(7-13(14)16)15(17,18)19/h4-7,9,20H,1-3H3
InChIKeyZRGUFMZDAMHSNO-UHFFFAOYSA-N
MW378.26 g/mol
LogP6.32
Rot. Bonds3

About 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline

2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 115511592) has the molecular formula C15H15BrF3NS and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID115511592
Molecular FormulaC15H15BrF3NS
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC Name2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1cc(C(C)Nc2ccc(C(F)(F)F)cc2Br)c(C)s1
InChIInChI=1S/C15H15BrF3NS/c1-8-6-12(10(3)21-8)9(2)20-14-5-4-11(7-13(14)16)15(17,18)19/h4-7,9,20H,1-3H3
InChIKeyZRGUFMZDAMHSNO-UHFFFAOYSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43683002
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511628
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 107787895
6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681742
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43150400
4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 65343083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline (CID 115511592) is 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline is Cc1cc(C(C)Nc2ccc(C(F)(F)F)cc2Br)c(C)s1.
What is the InChIKey of 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is ZRGUFMZDAMHSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NS/c1-8-6-12(10(3)21-8)9(2)20-14-5-4-11(7-13(14)16)15(17,18)19/h4-7,9,20H,1-3H3.
What are the key properties of 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 378.26 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).