2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline

C12H8Cl2F3NS — CID 29300102

IUPAC2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H8Cl2F3NS/c13-9-3-1-7(12(15,16)17)5-10(9)18-6-8-2-4-11(14)19-8/h1-5,18H,6H2
InChIKeySBOGGBIEMWYJTD-UHFFFAOYSA-N
MW326.17 g/mol
LogP5.69
Rot. Bonds3

About 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline

2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 29300102) has the molecular formula C12H8Cl2F3NS and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID29300102
Molecular FormulaC12H8Cl2F3NS
Molecular Weight326.17 g/mol
Exact Mass324.97
IUPAC Name2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Cl)c(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H8Cl2F3NS/c13-9-3-1-7(12(15,16)17)5-10(9)18-6-8-2-4-11(14)19-8/h1-5,18H,6H2
InChIKeySBOGGBIEMWYJTD-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.17
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 29300102) is 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Cl)c(NCc2ccc(Cl)s2)c1.
What is the InChIKey of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is SBOGGBIEMWYJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3NS/c13-9-3-1-7(12(15,16)17)5-10(9)18-6-8-2-4-11(14)19-8/h1-5,18H,6H2.
What are the key properties of 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 326.17 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 29300102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).