3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline

C22H18F6N2 — CID 4225968

IUPAC3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C22H18F6N2/c23-21(24,25)17-3-1-5-19(11-17)29-13-15-7-9-16(10-8-15)14-30-20-6-2-4-18(12-20)22(26,27)28/h1-12,29-30H,13-14H2
InChIKeyZWOQEAXADLBUFD-UHFFFAOYSA-N
MW424.39 g/mol
LogP6.95
Rot. Bonds6

About 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline

3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline (PubChem CID 4225968) has the molecular formula C22H18F6N2 and a molecular weight of 424.39 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline
PubChem CID4225968
Molecular FormulaC22H18F6N2
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC Name3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C22H18F6N2/c23-21(24,25)17-3-1-5-19(11-17)29-13-15-7-9-16(10-8-15)14-30-20-6-2-4-18(12-20)22(26,27)28/h1-12,29-30H,13-14H2
InChIKeyZWOQEAXADLBUFD-UHFFFAOYSA-N
XLogP6.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline?
The IUPAC name of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline (CID 4225968) is 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline.
What is the SMILES notation for 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline?
The canonical SMILES for 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline is FC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline?
The InChIKey is ZWOQEAXADLBUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2/c23-21(24,25)17-3-1-5-19(11-17)29-13-15-7-9-16(10-8-15)14-30-20-6-2-4-18(12-20)22(26,27)28/h1-12,29-30H,13-14H2.
What are the key properties of 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline?
3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline has a molecular weight of 424.39 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[[4-[[3-(trifluoromethyl)anilino]methyl]phenyl]methyl]aniline is sourced from PubChem (CID 4225968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).