N-(2-fluorophenyl)-2,4,6-trinitroaniline

C12H7FN4O6 — CID 3312335

IUPACN-(2-fluorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7FN4O6/c13-8-3-1-2-4-9(8)14-12-10(16(20)21)5-7(15(18)19)6-11(12)17(22)23/h1-6,14H
InChIKeyICPWCBARTQWDKC-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.29
Rot. Bonds5

About N-(2-fluorophenyl)-2,4,6-trinitroaniline

N-(2-fluorophenyl)-2,4,6-trinitroaniline (PubChem CID 3312335) has the molecular formula C12H7FN4O6 and a molecular weight of 322.21 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2,4,6-trinitroaniline
PubChem CID3312335
Molecular FormulaC12H7FN4O6
Molecular Weight322.21 g/mol
Exact Mass322.03
IUPAC NameN-(2-fluorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7FN4O6/c13-8-3-1-2-4-9(8)14-12-10(16(20)21)5-7(15(18)19)6-11(12)17(22)23/h1-6,14H
InChIKeyICPWCBARTQWDKC-UHFFFAOYSA-N
XLogP3.29
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-fluorophenyl)-2,4,6-trinitroaniline 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

N-(2,4-difluorophenyl)-2,4,6-trinitroaniline
CID 21440770
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
CID 4610766
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(2-fluorophenyl)-2,4,6-trinitroaniline (CID 3312335) is N-(2-fluorophenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(2-fluorophenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(2-fluorophenyl)-2,4,6-trinitroaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-fluorophenyl)-2,4,6-trinitroaniline?
The InChIKey is ICPWCBARTQWDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O6/c13-8-3-1-2-4-9(8)14-12-10(16(20)21)5-7(15(18)19)6-11(12)17(22)23/h1-6,14H.
What are the key properties of N-(2-fluorophenyl)-2,4,6-trinitroaniline?
N-(2-fluorophenyl)-2,4,6-trinitroaniline has a molecular weight of 322.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 3312335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).