3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline

C20H16F6N2S — CID 155517561

IUPAC3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C20H16F6N2S/c21-19(22,23)13-3-1-5-15(9-13)27-11-17-7-8-18(29-17)12-28-16-6-2-4-14(10-16)20(24,25)26/h1-10,27-28H,11-12H2
InChIKeyFEPCAGKSHIWQHW-UHFFFAOYSA-N
MW430.42 g/mol
LogP7.01
Rot. Bonds6

About 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline

3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155517561) has the molecular formula C20H16F6N2S and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
PubChem CID155517561
Molecular FormulaC20H16F6N2S
Molecular Weight430.42 g/mol
Exact Mass430.09
IUPAC Name3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C20H16F6N2S/c21-19(22,23)13-3-1-5-15(9-13)27-11-17-7-8-18(29-17)12-28-16-6-2-4-14(10-16)20(24,25)26/h1-10,27-28H,11-12H2
InChIKeyFEPCAGKSHIWQHW-UHFFFAOYSA-N
XLogP7.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline (CID 155517561) is 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline is FC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)s2)c1.
What is the InChIKey of 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is FEPCAGKSHIWQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2S/c21-19(22,23)13-3-1-5-15(9-13)27-11-17-7-8-18(29-17)12-28-16-6-2-4-14(10-16)20(24,25)26/h1-10,27-28H,11-12H2.
What are the key properties of 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline has a molecular weight of 430.42 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[[5-[[3-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155517561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).