N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline

C14H13BrF3NS — CID 63455411

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NC(C)c2ccc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C14H13BrF3NS/c1-8-3-4-10(7-11(8)14(16,17)18)19-9(2)12-5-6-13(15)20-12/h3-7,9,19H,1-2H3
InChIKeyKOEWZRUXXJTYDY-UHFFFAOYSA-N
MW364.23 g/mol
LogP6.01
Rot. Bonds3

About N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline

N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline (PubChem CID 63455411) has the molecular formula C14H13BrF3NS and a molecular weight of 364.23 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline
PubChem CID63455411
Molecular FormulaC14H13BrF3NS
Molecular Weight364.23 g/mol
Exact Mass362.99
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NC(C)c2ccc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C14H13BrF3NS/c1-8-3-4-10(7-11(8)14(16,17)18)19-9(2)12-5-6-13(15)20-12/h3-7,9,19H,1-2H3
InChIKeyKOEWZRUXXJTYDY-UHFFFAOYSA-N
XLogP6.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dichloroaniline
CID 63422945
N-[3-[1-(5-bromothiophen-2-yl)ethylamino]-4-methylphenyl]acetamide
CID 61000928
2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile
CID 60706592
N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
CID 107621272
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 54898292
4-fluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 62810732
4-methyl-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-diamine
CID 62911996
N-[1-(5-methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline
CID 43095809
2,6-dibromo-N-[1-(5-bromothiophen-2-yl)ethyl]aniline
CID 107597590
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 54954956
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 43680401

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline (CID 63455411) is N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline is Cc1ccc(NC(C)c2ccc(Br)s2)cc1C(F)(F)F.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline?
The InChIKey is KOEWZRUXXJTYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NS/c1-8-3-4-10(7-11(8)14(16,17)18)19-9(2)12-5-6-13(15)20-12/h3-7,9,19H,1-2H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline?
N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline has a molecular weight of 364.23 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).