2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline

C12H9ClF3NS — CID 29274408

IUPAC2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2ccsc2)c1
InChIInChI=1S/C12H9ClF3NS/c13-10-2-1-9(12(14,15)16)5-11(10)17-6-8-3-4-18-7-8/h1-5,7,17H,6H2
InChIKeyBZPQJWFGIWRTHH-UHFFFAOYSA-N
MW291.73 g/mol
LogP5.03
Rot. Bonds3

About 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline

2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline (PubChem CID 29274408) has the molecular formula C12H9ClF3NS and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
PubChem CID29274408
Molecular FormulaC12H9ClF3NS
Molecular Weight291.73 g/mol
Exact Mass291.01
IUPAC Name2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2ccsc2)c1
InChIInChI=1S/C12H9ClF3NS/c13-10-2-1-9(12(14,15)16)5-11(10)17-6-8-3-4-18-7-8/h1-5,7,17H,6H2
InChIKeyBZPQJWFGIWRTHH-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline (CID 29274408) is 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Cl)c(NCc2ccsc2)c1.
What is the InChIKey of 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
The InChIKey is BZPQJWFGIWRTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NS/c13-10-2-1-9(12(14,15)16)5-11(10)17-6-8-3-4-18-7-8/h1-5,7,17H,6H2.
What are the key properties of 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline?
2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline has a molecular weight of 291.73 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 29274408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).