4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline

C13H8BrF6NS — CID 86643357

IUPAC4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2ccsc2)cc(C(F)(F)F)c1Br
InChIInChI=1S/C13H8BrF6NS/c14-11-9(12(15,16)17)3-8(4-10(11)13(18,19)20)21-5-7-1-2-22-6-7/h1-4,6,21H,5H2
InChIKeyLTPVEMUYEIFNPV-UHFFFAOYSA-N
MW404.17 g/mol
LogP6.16
Rot. Bonds3

About 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline

4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline (PubChem CID 86643357) has the molecular formula C13H8BrF6NS and a molecular weight of 404.17 g/mol. Its IUPAC name is 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline
PubChem CID86643357
Molecular FormulaC13H8BrF6NS
Molecular Weight404.17 g/mol
Exact Mass402.95
IUPAC Name4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2ccsc2)cc(C(F)(F)F)c1Br
InChIInChI=1S/C13H8BrF6NS/c14-11-9(12(15,16)17)3-8(4-10(11)13(18,19)20)21-5-7-1-2-22-6-7/h1-4,6,21H,5H2
InChIKeyLTPVEMUYEIFNPV-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline (CID 86643357) is 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2ccsc2)cc(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline?
The InChIKey is LTPVEMUYEIFNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF6NS/c14-11-9(12(15,16)17)3-8(4-10(11)13(18,19)20)21-5-7-1-2-22-6-7/h1-4,6,21H,5H2.
What are the key properties of 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline?
4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline has a molecular weight of 404.17 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(thiophen-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 86643357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).