3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline

C16H14FNOS2 — CID 43775928

IUPAC3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2cc(-c3cccs3)cs2)cc1F
InChIInChI=1S/C16H14FNOS2/c1-19-15-5-4-12(8-14(15)17)18-9-13-7-11(10-21-13)16-3-2-6-20-16/h2-8,10,18H,9H2,1H3
InChIKeyINKXAMCYQIPESH-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.24
Rot. Bonds5

About 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline

3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline (PubChem CID 43775928) has the molecular formula C16H14FNOS2 and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
PubChem CID43775928
Molecular FormulaC16H14FNOS2
Molecular Weight319.43 g/mol
Exact Mass319.05
IUPAC Name3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2cc(-c3cccs3)cs2)cc1F
InChIInChI=1S/C16H14FNOS2/c1-19-15-5-4-12(8-14(15)17)18-9-13-7-11(10-21-13)16-3-2-6-20-16/h2-8,10,18H,9H2,1H3
InChIKeyINKXAMCYQIPESH-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 82859876
4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43766039
4-[(4-thiophen-2-ylthiophen-2-yl)methylamino]phenol
CID 43790423
4-N,4-N-dimethyl-1-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 43778754
2,3,4-trifluoro-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43759563
4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 115587236
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804063
4-methoxy-2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 63476524
4-fluoro-2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43764932
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788599
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 11453661
4-methoxy-3-methyl-N-(thiophen-2-ylmethyl)aniline
CID 61059321

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline (CID 43775928) is 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline is COc1ccc(NCc2cc(-c3cccs3)cs2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The InChIKey is INKXAMCYQIPESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS2/c1-19-15-5-4-12(8-14(15)17)18-9-13-7-11(10-21-13)16-3-2-6-20-16/h2-8,10,18H,9H2,1H3.
What are the key properties of 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline has a molecular weight of 319.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43775928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).