3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile

C13H8ClF3N4 — CID 106747922

IUPAC3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(C(F)(F)F)ncc2N)c1
InChIInChI=1S/C13H8ClF3N4/c14-8-2-1-7(5-18)3-10(8)21-11-4-12(13(15,16)17)20-6-9(11)19/h1-4,6H,19H2,(H,20,21)
InChIKeyURNYXUGPMTWTHX-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.95
Rot. Bonds2

About 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile

3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile (PubChem CID 106747922) has the molecular formula C13H8ClF3N4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile
PubChem CID106747922
Molecular FormulaC13H8ClF3N4
Molecular Weight312.68 g/mol
Exact Mass312.04
IUPAC Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(C(F)(F)F)ncc2N)c1
InChIInChI=1S/C13H8ClF3N4/c14-8-2-1-7(5-18)3-10(8)21-11-4-12(13(15,16)17)20-6-9(11)19/h1-4,6H,19H2,(H,20,21)
InChIKeyURNYXUGPMTWTHX-UHFFFAOYSA-N
XLogP3.95
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747254
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
4-N-(2-bromo-4-chlorophenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747938
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
CID 106772546
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 104507044
3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
6-(trifluoromethyl)-4-N-(2,3,4-trifluorophenyl)pyridine-3,4-diamine
CID 106747202
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80926363
4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747494
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
2-amino-N-(2-chloro-4-cyanophenyl)pyrimidine-5-sulfonamide
CID 107810158

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile?
The IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile (CID 106747922) is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile?
The canonical SMILES for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(Nc2cc(C(F)(F)F)ncc2N)c1.
What is the InChIKey of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile?
The InChIKey is URNYXUGPMTWTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4/c14-8-2-1-7(5-18)3-10(8)21-11-4-12(13(15,16)17)20-6-9(11)19/h1-4,6H,19H2,(H,20,21).
What are the key properties of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile?
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile has a molecular weight of 312.68 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile is sourced from PubChem (CID 106747922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).