4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline

C18H16F2N2S — CID 155518020

IUPAC4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline
SMILESFc1ccc(NCc2cscc2CNc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16F2N2S/c19-15-1-5-17(6-2-15)21-9-13-11-23-12-14(13)10-22-18-7-3-16(20)4-8-18/h1-8,11-12,21-22H,9-10H2
InChIKeyBSHZCMAICPGSBD-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.25
Rot. Bonds6

About 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline

4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline (PubChem CID 155518020) has the molecular formula C18H16F2N2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline
PubChem CID155518020
Molecular FormulaC18H16F2N2S
Molecular Weight330.40 g/mol
Exact Mass330.10
IUPAC Name4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline
SMILESFc1ccc(NCc2cscc2CNc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16F2N2S/c19-15-1-5-17(6-2-15)21-9-13-11-23-12-14(13)10-22-18-7-3-16(20)4-8-18/h1-8,11-12,21-22H,9-10H2
InChIKeyBSHZCMAICPGSBD-UHFFFAOYSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline (CID 155518020) is 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline is Fc1ccc(NCc2cscc2CNc2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline?
The InChIKey is BSHZCMAICPGSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2S/c19-15-1-5-17(6-2-15)21-9-13-11-23-12-14(13)10-22-18-7-3-16(20)4-8-18/h1-8,11-12,21-22H,9-10H2.
What are the key properties of 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline?
4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline has a molecular weight of 330.40 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline is sourced from PubChem (CID 155518020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).