N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline

C12H9ClF3NS — CID 29297385

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H9ClF3NS/c13-11-5-4-10(18-11)7-17-9-3-1-2-8(6-9)12(14,15)16/h1-6,17H,7H2
InChIKeyRDOLYUKPKWXIMO-UHFFFAOYSA-N
MW291.73 g/mol
LogP5.03
Rot. Bonds3

About N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline

N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 29297385) has the molecular formula C12H9ClF3NS and a molecular weight of 291.73 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID29297385
Molecular FormulaC12H9ClF3NS
Molecular Weight291.73 g/mol
Exact Mass291.01
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H9ClF3NS/c13-11-5-4-10(18-11)7-17-9-3-1-2-8(6-9)12(14,15)16/h1-6,17H,7H2
InChIKeyRDOLYUKPKWXIMO-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

Analyze N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)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-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline (CID 29297385) is N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NCc2ccc(Cl)s2)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is RDOLYUKPKWXIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NS/c13-11-5-4-10(18-11)7-17-9-3-1-2-8(6-9)12(14,15)16/h1-6,17H,7H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
N-[(5-chlorothiophen-2-yl)methyl]-3-(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 N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 29297385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).