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

C13H11BrF3NS — CID 63455583

IUPACN-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCc2csc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NS/c1-8-2-3-10(5-11(8)13(15,16)17)18-6-9-4-12(14)19-7-9/h2-5,7,18H,6H2,1H3
InChIKeyCJHYUDFELBYWBS-UHFFFAOYSA-N
MW350.20 g/mol
LogP5.45
Rot. Bonds3

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

N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline (PubChem CID 63455583) has the molecular formula C13H11BrF3NS and a molecular weight of 350.20 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
PubChem CID63455583
Molecular FormulaC13H11BrF3NS
Molecular Weight350.20 g/mol
Exact Mass348.97
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCc2csc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NS/c1-8-2-3-10(5-11(8)13(15,16)17)18-6-9-4-12(14)19-7-9/h2-5,7,18H,6H2,1H3
InChIKeyCJHYUDFELBYWBS-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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline (CID 63455583) is N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline is Cc1ccc(NCc2csc(Br)c2)cc1C(F)(F)F.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
The InChIKey is CJHYUDFELBYWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NS/c1-8-2-3-10(5-11(8)13(15,16)17)18-6-9-4-12(14)19-7-9/h2-5,7,18H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline?
N-[(5-bromothiophen-3-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-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63455583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).