4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

C15H18FNOS — CID 112568284

IUPAC4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCCOc1ccc(NC(C)c2sccc2C)cc1F
InChIInChI=1S/C15H18FNOS/c1-4-18-14-6-5-12(9-13(14)16)17-11(3)15-10(2)7-8-19-15/h5-9,11,17H,4H2,1-3H3
InChIKeyQTCIIUPTXHWOGA-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.77
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (PubChem CID 112568284) has the molecular formula C15H18FNOS and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
PubChem CID112568284
Molecular FormulaC15H18FNOS
Molecular Weight279.38 g/mol
Exact Mass279.11
IUPAC Name4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCCOc1ccc(NC(C)c2sccc2C)cc1F
InChIInChI=1S/C15H18FNOS/c1-4-18-14-6-5-12(9-13(14)16)17-11(3)15-10(2)7-8-19-15/h5-9,11,17H,4H2,1-3H3
InChIKeyQTCIIUPTXHWOGA-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (CID 112568284) is 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is CCOc1ccc(NC(C)c2sccc2C)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is QTCIIUPTXHWOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNOS/c1-4-18-14-6-5-12(9-13(14)16)17-11(3)15-10(2)7-8-19-15/h5-9,11,17H,4H2,1-3H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 279.38 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 112568284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).