3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline

C13H11F2N3O2 — CID 115507663

IUPAC3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCc1ccccn1
InChIInChI=1S/C13H11F2N3O2/c14-9-7-11(15)13(18(19)20)12(8-9)17-6-4-10-3-1-2-5-16-10/h1-3,5,7-8,17H,4,6H2
InChIKeyJBFZSFGOTVWEIP-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.92
Rot. Bonds5

About 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline

3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline (PubChem CID 115507663) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline
PubChem CID115507663
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCc1ccccn1
InChIInChI=1S/C13H11F2N3O2/c14-9-7-11(15)13(18(19)20)12(8-9)17-6-4-10-3-1-2-5-16-10/h1-3,5,7-8,17H,4,6H2
InChIKeyJBFZSFGOTVWEIP-UHFFFAOYSA-N
XLogP2.92
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.92
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

3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 115507973
5-nitro-N-(2-pyridin-2-ylethyl)quinolin-6-amine
CID 51117035
2-bromo-4,6-difluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60864008
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
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-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
5-chloro-2-fluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60864899
2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline (CID 115507663) is 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline is O=[N+]([O-])c1c(F)cc(F)cc1NCCc1ccccn1.
What is the InChIKey of 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
The InChIKey is JBFZSFGOTVWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c14-9-7-11(15)13(18(19)20)12(8-9)17-6-4-10-3-1-2-5-16-10/h1-3,5,7-8,17H,4,6H2.
What are the key properties of 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline?
3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline has a molecular weight of 279.25 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 115507663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).