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

C14H16FNOS — CID 115587241

IUPAC4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCCOc1ccc(NCc2sccc2C)cc1F
InChIInChI=1S/C14H16FNOS/c1-3-17-13-5-4-11(8-12(13)15)16-9-14-10(2)6-7-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyXNUNBWLBQBQQMJ-UHFFFAOYSA-N
MW265.35 g/mol
LogP4.21
Rot. Bonds5

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

4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 115587241) has the molecular formula C14H16FNOS and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
PubChem CID115587241
Molecular FormulaC14H16FNOS
Molecular Weight265.35 g/mol
Exact Mass265.09
IUPAC Name4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCCOc1ccc(NCc2sccc2C)cc1F
InChIInChI=1S/C14H16FNOS/c1-3-17-13-5-4-11(8-12(13)15)16-9-14-10(2)6-7-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyXNUNBWLBQBQQMJ-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 54.21
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-[(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (CID 115587241) is 4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline is CCOc1ccc(NCc2sccc2C)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is XNUNBWLBQBQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNOS/c1-3-17-13-5-4-11(8-12(13)15)16-9-14-10(2)6-7-18-14/h4-8,16H,3,9H2,1-2H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
4-ethoxy-3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 265.35 g/mol, XLogP of 4.21, 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-[(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 115587241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).