N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide

C15H14FN3O3 — CID 7406793

IUPACN-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O3/c1-17-13-7-4-11(8-14(13)19(21)22)15(20)18-9-10-2-5-12(16)6-3-10/h2-8,17H,9H2,1H3,(H,18,20)
InChIKeyQNQKUDLWQLTNGK-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.71
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide

N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 7406793) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID7406793
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O3/c1-17-13-7-4-11(8-14(13)19(21)22)15(20)18-9-10-2-5-12(16)6-3-10/h2-8,17H,9H2,1H3,(H,18,20)
InChIKeyQNQKUDLWQLTNGK-UHFFFAOYSA-N
XLogP2.71
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
N-[(4-fluorophenyl)methyl]-3-methyl-4-(methylamino)benzamide
CID 63210456
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 71377223
N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 9082110
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515221
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide
CID 115621276
4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
CID 47050214

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide (CID 7406793) is N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is QNQKUDLWQLTNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-17-13-7-4-11(8-14(13)19(21)22)15(20)18-9-10-2-5-12(16)6-3-10/h2-8,17H,9H2,1H3,(H,18,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 303.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 7406793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).