5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline

C18H12F3N3O2 — CID 168986296

IUPAC5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1ccc(-c2ccccn2)c(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-4-6-13(7-5-12)23-17-11-14(24(25)26)8-9-15(17)16-3-1-2-10-22-16/h1-11,23H
InChIKeyNYWCPRXLNLHSHR-UHFFFAOYSA-N
MW359.31 g/mol
LogP5.42
Rot. Bonds4

About 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline

5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 168986296) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID168986296
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1ccc(-c2ccccn2)c(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-4-6-13(7-5-12)23-17-11-14(24(25)26)8-9-15(17)16-3-1-2-10-22-16/h1-11,23H
InChIKeyNYWCPRXLNLHSHR-UHFFFAOYSA-N
XLogP5.42
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-3-pyridin-2-ylnaphthalen-2-amine
CID 72736085
4-nitro-2-pyridin-2-ylbenzenethiol
CID 135604753
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
N-methyl-4-nitro-2-pyridin-2-ylaniline
CID 58174468
acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine
CID 44540791
(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione
CID 98115653
5-methyl-2-(3-methyl-2-pyridinyl)-N-(4-nitrophenyl)aniline
CID 72735878
4-nitro-N-(2-pyridin-2-ylphenyl)benzenesulfonamide;palladium;pyridine;hydrofluoride
CID 44540787
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 171475593
N-(2-fluoro-4-nitrophenyl)pyridin-4-amine
CID 157044044

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline (CID 168986296) is 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline is O=[N+]([O-])c1ccc(-c2ccccn2)c(Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is NYWCPRXLNLHSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)12-4-6-13(7-5-12)23-17-11-14(24(25)26)8-9-15(17)16-3-1-2-10-22-16/h1-11,23H.
What are the key properties of 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline?
5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 359.31 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 168986296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).