2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline

C13H13ClFNS — CID 29080272

IUPAC2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline
SMILESCCc1ccc(CNc2ccc(F)cc2Cl)s1
InChIInChI=1S/C13H13ClFNS/c1-2-10-4-5-11(17-10)8-16-13-6-3-9(15)7-12(13)14/h3-7,16H,2,8H2,1H3
InChIKeyQLFRFKURDVCEJV-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.72
Rot. Bonds4

About 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline

2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline (PubChem CID 29080272) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline
PubChem CID29080272
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline
SMILESCCc1ccc(CNc2ccc(F)cc2Cl)s1
InChIInChI=1S/C13H13ClFNS/c1-2-10-4-5-11(17-10)8-16-13-6-3-9(15)7-12(13)14/h3-7,16H,2,8H2,1H3
InChIKeyQLFRFKURDVCEJV-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline 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 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline (CID 29080272) is 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline is CCc1ccc(CNc2ccc(F)cc2Cl)s1.
What is the InChIKey of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline?
The InChIKey is QLFRFKURDVCEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-2-10-4-5-11(17-10)8-16-13-6-3-9(15)7-12(13)14/h3-7,16H,2,8H2,1H3.
What are the key properties of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline?
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline has a molecular weight of 269.77 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 29080272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).