5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline

C13H10FN3O4 — CID 62504025

IUPAC5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10FN3O4/c14-10-4-5-13(17(20)21)12(7-10)15-8-9-2-1-3-11(6-9)16(18)19/h1-7,15H,8H2
InChIKeyRSWBSXZIIKIAPI-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.25
Rot. Bonds5

About 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline

5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 62504025) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
PubChem CID62504025
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10FN3O4/c14-10-4-5-13(17(20)21)12(7-10)15-8-9-2-1-3-11(6-9)16(18)19/h1-7,15H,8H2
InChIKeyRSWBSXZIIKIAPI-UHFFFAOYSA-N
XLogP3.25
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
CID 115526697
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine
CID 67526985
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline (CID 62504025) is 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is RSWBSXZIIKIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4/c14-10-4-5-13(17(20)21)12(7-10)15-8-9-2-1-3-11(6-9)16(18)19/h1-7,15H,8H2.
What are the key properties of 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline?
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 291.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 62504025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).