N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline

C14H11F3N2O2 — CID 81306465

IUPACN-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C14H11F3N2O2/c1-8(13-9(15)4-2-5-10(13)16)18-14-11(17)6-3-7-12(14)19(20)21/h2-8,18H,1H3
InChIKeyJTPJAUCZBCUQCO-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.19
Rot. Bonds4

About N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline

N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline (PubChem CID 81306465) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
PubChem CID81306465
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C14H11F3N2O2/c1-8(13-9(15)4-2-5-10(13)16)18-14-11(17)6-3-7-12(14)19(20)21/h2-8,18H,1H3
InChIKeyJTPJAUCZBCUQCO-UHFFFAOYSA-N
XLogP4.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.19
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'}

Analyze N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306216
2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662253
2-fluoro-6-nitro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 113486920
N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
CID 81310002
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811
1-(2-fluoro-6-nitrophenyl)ethanamine
CID 55282277
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310423
2-[1-(2-fluoro-6-nitroanilino)propyl]phenol
CID 81306740
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline (CID 81306465) is N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline is CC(Nc1c(F)cccc1[N+](=O)[O-])c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline?
The InChIKey is JTPJAUCZBCUQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-8(13-9(15)4-2-5-10(13)16)18-14-11(17)6-3-7-12(14)19(20)21/h2-8,18H,1H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline?
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline has a molecular weight of 296.25 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81306465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).