N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline

C13H10FN3O4 — CID 5031170

IUPACN-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10FN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2
InChIKeyKGVPCBOLRPIXEB-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.25
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline

N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline (PubChem CID 5031170) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
PubChem CID5031170
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC NameN-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10FN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2
InChIKeyKGVPCBOLRPIXEB-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

4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline (CID 5031170) is N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline?
The InChIKey is KGVPCBOLRPIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline?
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline 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 N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 5031170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).