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

C18H16F2N2S — CID 155543388

IUPAC2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESFc1ccccc1NCc1ccc(CNc2ccccc2F)s1
InChIInChI=1S/C18H16F2N2S/c19-15-5-1-3-7-17(15)21-11-13-9-10-14(23-13)12-22-18-8-4-2-6-16(18)20/h1-10,21-22H,11-12H2
InChIKeyMQZYZWSULRTHKC-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.25
Rot. Bonds6

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

2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155543388) has the molecular formula C18H16F2N2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
PubChem CID155543388
Molecular FormulaC18H16F2N2S
Molecular Weight330.40 g/mol
Exact Mass330.10
IUPAC Name2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESFc1ccccc1NCc1ccc(CNc2ccccc2F)s1
InChIInChI=1S/C18H16F2N2S/c19-15-5-1-3-7-17(15)21-11-13-9-10-14(23-13)12-22-18-8-4-2-6-16(18)20/h1-10,21-22H,11-12H2
InChIKeyMQZYZWSULRTHKC-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 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155543388) is 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline is Fc1ccccc1NCc1ccc(CNc2ccccc2F)s1.
What is the InChIKey of 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is MQZYZWSULRTHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2S/c19-15-5-1-3-7-17(15)21-11-13-9-10-14(23-13)12-22-18-8-4-2-6-16(18)20/h1-10,21-22H,11-12H2.
What are the key properties of 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline?
2-fluoro-N-[[5-[(2-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 2-fluoro-N-[[5-[(2-fluoroanilino)methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155543388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).