N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide

C15H12FN3O5 — CID 3452407

IUPACN-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O5/c1-9-13(18(21)22)6-11(7-14(9)19(23)24)15(20)17-8-10-2-4-12(16)5-3-10/h2-7H,8H2,1H3,(H,17,20)
InChIKeyHFYIVXOWTDYRCG-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.88
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide

N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 3452407) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID3452407
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O5/c1-9-13(18(21)22)6-11(7-14(9)19(23)24)15(20)17-8-10-2-4-12(16)5-3-10/h2-7H,8H2,1H3,(H,17,20)
InChIKeyHFYIVXOWTDYRCG-UHFFFAOYSA-N
XLogP2.88
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.88
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

(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
N-(2-hydroxy-ethyl)-3,5-dinitro-benzamide
CID 351143
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
4'-Fluoro-3-nitrobenzanilide
CID 765293
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
N-(cyclopropylmethyl)-3,5-dinitrobenzamide
CID 4374687
Benzamide, N-[2-(4-nitrophenyl)ethyl]-
CID 913108
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N,4-dimethyl-3-nitrobenzamide
CID 710838
N-benzyl-3-nitrobenzamide
CID 347075

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide (CID 3452407) is N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is HFYIVXOWTDYRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5/c1-9-13(18(21)22)6-11(7-14(9)19(23)24)15(20)17-8-10-2-4-12(16)5-3-10/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide?
N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 333.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 3452407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).