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

C13H11BrF3NS — CID 63455421

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCc2ccc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NS/c1-8-2-3-9(6-11(8)13(15,16)17)18-7-10-4-5-12(14)19-10/h2-6,18H,7H2,1H3
InChIKeyIICWXDDYNALIJR-UHFFFAOYSA-N
MW350.20 g/mol
LogP5.45
Rot. Bonds3

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

N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline (PubChem CID 63455421) has the molecular formula C13H11BrF3NS and a molecular weight of 350.20 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
PubChem CID63455421
Molecular FormulaC13H11BrF3NS
Molecular Weight350.20 g/mol
Exact Mass348.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCc2ccc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NS/c1-8-2-3-9(6-11(8)13(15,16)17)18-7-10-4-5-12(14)19-10/h2-6,18H,7H2,1H3
InChIKeyIICWXDDYNALIJR-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.20
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 6492095
4-ethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 961667
N-(5-methyl-2-thienylmethyl)-2-trifluoromethylaniline
CID 12032361
4-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-N,N-dimethylaniline
CID 89046680
(5-Bromothiophen-2-ylmethyl)-(2,4,5-trifluorophenyl)amine
CID 57423164
N-[(5-bromothiophen-2-yl)methyl]-4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 57771326
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65489219
4-[[(5-Bromothien-2-yl)methyl](2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632201
N-(4-bromo-3,5-bis(trifluoromethyl)phenyl)-3-thiophene methanamine
CID 86643357
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)aniline
CID 91237168
N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline
CID 129259950
4-N-[(5-bromothiophen-2-yl)methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 141096331

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline (CID 63455421) is N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline is Cc1ccc(NCc2ccc(Br)s2)cc1C(F)(F)F.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
The InChIKey is IICWXDDYNALIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NS/c1-8-2-3-9(6-11(8)13(15,16)17)18-7-10-4-5-12(14)19-10/h2-6,18H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline has a molecular weight of 350.20 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63455421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).