3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline

C18H16F2N2S — CID 155551242

IUPAC3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESFc1cccc(NCc2ccc(CNc3cccc(F)c3)s2)c1
InChIInChI=1S/C18H16F2N2S/c19-13-3-1-5-15(9-13)21-11-17-7-8-18(23-17)12-22-16-6-2-4-14(20)10-16/h1-10,21-22H,11-12H2
InChIKeyRXMAOQKDOJBXQK-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.25
Rot. Bonds6

About 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline

3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155551242) has the molecular formula C18H16F2N2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
PubChem CID155551242
Molecular FormulaC18H16F2N2S
Molecular Weight330.40 g/mol
Exact Mass330.10
IUPAC Name3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESFc1cccc(NCc2ccc(CNc3cccc(F)c3)s2)c1
InChIInChI=1S/C18H16F2N2S/c19-13-3-1-5-15(9-13)21-11-17-7-8-18(23-17)12-22-16-6-2-4-14(20)10-16/h1-10,21-22H,11-12H2
InChIKeyRXMAOQKDOJBXQK-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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Related Compounds

CID 155530279
CID 155530279
CID 155557705
CID 155557705
CID 763194
CID 763194
CID 763625
CID 763625
CID 155515615
CID 155515615
CID 155517561
CID 155517561
CID 155525206
CID 155525206
CID 155529203
CID 155529203
CID 155540663
CID 155540663
CID 155543006
CID 155543006
CID 155543388
CID 155543388
CID 155548311
CID 155548311

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155551242) is 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline is Fc1cccc(NCc2ccc(CNc3cccc(F)c3)s2)c1.
What is the InChIKey of 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is RXMAOQKDOJBXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2S/c19-13-3-1-5-15(9-13)21-11-17-7-8-18(23-17)12-22-16-6-2-4-14(20)10-16/h1-10,21-22H,11-12H2.
What are the key properties of 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-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 3-fluoro-N-[[5-[(3-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155551242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).