N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline

C17H13ClF3NS — CID 141128897

IUPACN-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CN(Cc1cc2cc(Cl)ccc2s1)c1ccccc1
InChIInChI=1S/C17H13ClF3NS/c18-13-6-7-16-12(8-13)9-15(23-16)10-22(11-17(19,20)21)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyUUXSBONDIOMEPO-UHFFFAOYSA-N
MW355.81 g/mol
LogP6.12
Rot. Bonds4

About N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline

N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 141128897) has the molecular formula C17H13ClF3NS and a molecular weight of 355.81 g/mol. Its IUPAC name is N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound NameN-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID141128897
Molecular FormulaC17H13ClF3NS
Molecular Weight355.81 g/mol
Exact Mass355.04
IUPAC NameN-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CN(Cc1cc2cc(Cl)ccc2s1)c1ccccc1
InChIInChI=1S/C17H13ClF3NS/c18-13-6-7-16-12(8-13)9-15(23-16)10-22(11-17(19,20)21)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyUUXSBONDIOMEPO-UHFFFAOYSA-N
XLogP6.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.81
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline (CID 141128897) is N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline is FC(F)(F)CN(Cc1cc2cc(Cl)ccc2s1)c1ccccc1.
What is the InChIKey of N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is UUXSBONDIOMEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NS/c18-13-6-7-16-12(8-13)9-15(23-16)10-22(11-17(19,20)21)14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 355.81 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-benzothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 141128897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).