3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline

C21H17F6N3 — CID 134140057

IUPAC3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2cccc(CNc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H17F6N3/c22-20(23,24)14-4-1-6-16(10-14)28-12-18-8-3-9-19(30-18)13-29-17-7-2-5-15(11-17)21(25,26)27/h1-11,28-29H,12-13H2
InChIKeyJVJOGAWUGUIEAJ-UHFFFAOYSA-N
MW425.38 g/mol
LogP6.34
Rot. Bonds6

About 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline

3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline (PubChem CID 134140057) has the molecular formula C21H17F6N3 and a molecular weight of 425.38 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline
PubChem CID134140057
Molecular FormulaC21H17F6N3
Molecular Weight425.38 g/mol
Exact Mass425.13
IUPAC Name3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2cccc(CNc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H17F6N3/c22-20(23,24)14-4-1-6-16(10-14)28-12-18-8-3-9-19(30-18)13-29-17-7-2-5-15(11-17)21(25,26)27/h1-11,28-29H,12-13H2
InChIKeyJVJOGAWUGUIEAJ-UHFFFAOYSA-N
XLogP6.34
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline?
The IUPAC name of 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline (CID 134140057) is 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline.
What is the SMILES notation for 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline?
The canonical SMILES for 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline is FC(F)(F)c1cccc(NCc2cccc(CNc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline?
The InChIKey is JVJOGAWUGUIEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3/c22-20(23,24)14-4-1-6-16(10-14)28-12-18-8-3-9-19(30-18)13-29-17-7-2-5-15(11-17)21(25,26)27/h1-11,28-29H,12-13H2.
What are the key properties of 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline?
3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline has a molecular weight of 425.38 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[[6-[[3-(trifluoromethyl)anilino]methyl]-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 134140057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).