4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide

C20H16FN3O3 — CID 9412693

IUPAC4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
SMILESO=C(Nc1cccc(F)c1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O3/c21-16-7-4-8-17(12-16)23-20(25)15-9-10-18(19(11-15)24(26)27)22-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,25)
InChIKeyWVQUFKIKFHVKMP-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.60
Rot. Bonds6

About 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide

4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide (PubChem CID 9412693) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
PubChem CID9412693
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Name4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
SMILESO=C(Nc1cccc(F)c1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O3/c21-16-7-4-8-17(12-16)23-20(25)15-9-10-18(19(11-15)24(26)27)22-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,25)
InChIKeyWVQUFKIKFHVKMP-UHFFFAOYSA-N
XLogP4.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.60
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-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
CID 159232431
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide
CID 84554658
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide?
The IUPAC name of 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide (CID 9412693) is 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide is O=C(Nc1cccc(F)c1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide?
The InChIKey is WVQUFKIKFHVKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c21-16-7-4-8-17(12-16)23-20(25)15-9-10-18(19(11-15)24(26)27)22-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,25).
What are the key properties of 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide?
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide has a molecular weight of 365.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide is sourced from PubChem (CID 9412693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).