N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline

C13H9F3N2O2 — CID 43719047

IUPACN-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2c(F)cccc2F)c1
InChIInChI=1S/C13H9F3N2O2/c14-10-2-1-3-11(15)9(10)7-17-13-6-8(18(19)20)4-5-12(13)16/h1-6,17H,7H2
InChIKeyKOQJQJDIUIUQDZ-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.62
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline

N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline (PubChem CID 43719047) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
PubChem CID43719047
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC NameN-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2c(F)cccc2F)c1
InChIInChI=1S/C13H9F3N2O2/c14-10-2-1-3-11(15)9(10)7-17-13-6-8(18(19)20)4-5-12(13)16/h1-6,17H,7H2
InChIKeyKOQJQJDIUIUQDZ-UHFFFAOYSA-N
XLogP3.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline
CID 43719003
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
CID 62761580
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
CID 102909701
2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(2,6-difluorophenyl)methyl]-4-nitroaniline
CID 71110815

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline (CID 43719047) is N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline is O=[N+]([O-])c1ccc(F)c(NCc2c(F)cccc2F)c1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline?
The InChIKey is KOQJQJDIUIUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-10-2-1-3-11(15)9(10)7-17-13-6-8(18(19)20)4-5-12(13)16/h1-6,17H,7H2.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline?
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline has a molecular weight of 282.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline is sourced from PubChem (CID 43719047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).