N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide

C17H16FN3O4 — CID 4790896

IUPACN-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16FN3O4/c1-11-3-2-4-12(9-11)17(23)19-8-7-16(22)20-13-5-6-14(18)15(10-13)21(24)25/h2-6,9-10H,7-8H2,1H3,(H,19,23)(H,20,22)
InChIKeyCXEKQTQIAMOFKG-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.80
Rot. Bonds6

About N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide

N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide (PubChem CID 4790896) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide
PubChem CID4790896
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC NameN-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16FN3O4/c1-11-3-2-4-12(9-11)17(23)19-8-7-16(22)20-13-5-6-14(18)15(10-13)21(24)25/h2-6,9-10H,7-8H2,1H3,(H,19,23)(H,20,22)
InChIKeyCXEKQTQIAMOFKG-UHFFFAOYSA-N
XLogP2.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
The IUPAC name of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide (CID 4790896) is N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
The canonical SMILES for N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
The InChIKey is CXEKQTQIAMOFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-11-3-2-4-12(9-11)17(23)19-8-7-16(22)20-13-5-6-14(18)15(10-13)21(24)25/h2-6,9-10H,7-8H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide?
N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide has a molecular weight of 345.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoro-3-nitroanilino)-3-oxopropyl]-3-methylbenzamide is sourced from PubChem (CID 4790896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).