4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline

C19H15ClF3N3 — CID 25129747

IUPAC4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(N(Cc2ccccn2)Cc2ccccn2)ccc1Cl
InChIInChI=1S/C19H15ClF3N3/c20-18-8-7-16(11-17(18)19(21,22)23)26(12-14-5-1-3-9-24-14)13-15-6-2-4-10-25-15/h1-11H,12-13H2
InChIKeyDGTVBMGPXNTUQR-UHFFFAOYSA-N
MW377.80 g/mol
LogP5.36
Rot. Bonds5

About 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline

4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 25129747) has the molecular formula C19H15ClF3N3 and a molecular weight of 377.80 g/mol. Its IUPAC name is 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID25129747
Molecular FormulaC19H15ClF3N3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(N(Cc2ccccn2)Cc2ccccn2)ccc1Cl
InChIInChI=1S/C19H15ClF3N3/c20-18-8-7-16(11-17(18)19(21,22)23)26(12-14-5-1-3-9-24-14)13-15-6-2-4-10-25-15/h1-11H,12-13H2
InChIKeyDGTVBMGPXNTUQR-UHFFFAOYSA-N
XLogP5.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.80
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline (CID 25129747) is 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(N(Cc2ccccn2)Cc2ccccn2)ccc1Cl.
What is the InChIKey of 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is DGTVBMGPXNTUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3/c20-18-8-7-16(11-17(18)19(21,22)23)26(12-14-5-1-3-9-24-14)13-15-6-2-4-10-25-15/h1-11H,12-13H2.
What are the key properties of 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline?
4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 377.80 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-bis(pyridin-2-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 25129747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).