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

C20H16F6N2S — CID 155536241

IUPAC2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
SMILESFC(F)(F)c1ccccc1NCc1ccc(CNc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C20H16F6N2S/c21-19(22,23)15-5-1-3-7-17(15)27-11-13-9-10-14(29-13)12-28-18-8-4-2-6-16(18)20(24,25)26/h1-10,27-28H,11-12H2
InChIKeyIABQFTUNUDIMBY-UHFFFAOYSA-N
MW430.42 g/mol
LogP7.01
Rot. Bonds6

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

2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155536241) has the molecular formula C20H16F6N2S and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
PubChem CID155536241
Molecular FormulaC20H16F6N2S
Molecular Weight430.42 g/mol
Exact Mass430.09
IUPAC Name2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
SMILESFC(F)(F)c1ccccc1NCc1ccc(CNc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C20H16F6N2S/c21-19(22,23)15-5-1-3-7-17(15)27-11-13-9-10-14(29-13)12-28-18-8-4-2-6-16(18)20(24,25)26/h1-10,27-28H,11-12H2
InChIKeyIABQFTUNUDIMBY-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 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline (CID 155536241) is 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline is FC(F)(F)c1ccccc1NCc1ccc(CNc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is IABQFTUNUDIMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2S/c21-19(22,23)15-5-1-3-7-17(15)27-11-13-9-10-14(29-13)12-28-18-8-4-2-6-16(18)20(24,25)26/h1-10,27-28H,11-12H2.
What are the key properties of 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline?
2-(trifluoromethyl)-N-[[5-[[2-(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 2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155536241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).