N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline

C13H13ClFNOS — CID 43729992

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
SMILESCCOc1cc(F)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H13ClFNOS/c1-2-17-12-7-9(15)3-5-11(12)16-8-10-4-6-13(14)18-10/h3-7,16H,2,8H2,1H3
InChIKeyKCIHYZHHIBWANH-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.55
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline

N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline (PubChem CID 43729992) has the molecular formula C13H13ClFNOS and a molecular weight of 285.77 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
PubChem CID43729992
Molecular FormulaC13H13ClFNOS
Molecular Weight285.77 g/mol
Exact Mass285.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
SMILESCCOc1cc(F)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H13ClFNOS/c1-2-17-12-7-9(15)3-5-11(12)16-8-10-4-6-13(14)18-10/h3-7,16H,2,8H2,1H3
InChIKeyKCIHYZHHIBWANH-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-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 N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline (CID 43729992) is N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline is CCOc1cc(F)ccc1NCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
The InChIKey is KCIHYZHHIBWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNOS/c1-2-17-12-7-9(15)3-5-11(12)16-8-10-4-6-13(14)18-10/h3-7,16H,2,8H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline has a molecular weight of 285.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline is sourced from PubChem (CID 43729992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).