4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline

C13H14FNOS — CID 115587236

IUPAC4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cccs2)cc1F
InChIInChI=1S/C13H14FNOS/c1-2-16-13-6-5-10(8-12(13)14)15-9-11-4-3-7-17-11/h3-8,15H,2,9H2,1H3
InChIKeyGYTZPFJWHGELAM-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.90
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline

4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline (PubChem CID 115587236) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
PubChem CID115587236
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cccs2)cc1F
InChIInChI=1S/C13H14FNOS/c1-2-16-13-6-5-10(8-12(13)14)15-9-11-4-3-7-17-11/h3-8,15H,2,9H2,1H3
InChIKeyGYTZPFJWHGELAM-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.90
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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Related Compounds

N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
4-bromo-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 65435486
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline
CID 115593197
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-methoxy-3-methyl-N-(thiophen-2-ylmethyl)aniline
CID 61059321
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43775928
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline
CID 113268194

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline (CID 115587236) is 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline is CCOc1ccc(NCc2cccs2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is GYTZPFJWHGELAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c1-2-16-13-6-5-10(8-12(13)14)15-9-11-4-3-7-17-11/h3-8,15H,2,9H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline?
4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 251.33 g/mol, XLogP of 3.90, 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-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 115587236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).