2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline

C14H12F3N3O2 — CID 3783366

IUPAC2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccn1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)10-4-5-12(13(9-10)20(21)22)19-8-6-11-3-1-2-7-18-11/h1-5,7,9,19H,6,8H2
InChIKeyWKSFVXMDSHNPGS-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.66
Rot. Bonds5

About 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline

2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline (PubChem CID 3783366) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
PubChem CID3783366
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccn1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)10-4-5-12(13(9-10)20(21)22)19-8-6-11-3-1-2-7-18-11/h1-5,7,9,19H,6,8H2
InChIKeyWKSFVXMDSHNPGS-UHFFFAOYSA-N
XLogP3.66
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.66
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

3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55447654
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
CID 40714525
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 115507663
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67608679
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline (CID 3783366) is 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccn1.
What is the InChIKey of 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline?
The InChIKey is WKSFVXMDSHNPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)10-4-5-12(13(9-10)20(21)22)19-8-6-11-3-1-2-7-18-11/h1-5,7,9,19H,6,8H2.
What are the key properties of 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline has a molecular weight of 311.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3783366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).