2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide

C17H17FN2O3 — CID 174932657

IUPAC2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide
SMILESCC(C)(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-17(2,3)15-13(10-4-6-11(18)7-5-10)8-12(20(22)23)9-14(15)16(19)21/h4-9H,1-3H3,(H2,19,21)
InChIKeyBCRYAMRJGSMEJV-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.80
Rot. Bonds3

About 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide

2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide (PubChem CID 174932657) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide
PubChem CID174932657
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide
SMILESCC(C)(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-17(2,3)15-13(10-4-6-11(18)7-5-10)8-12(20(22)23)9-14(15)16(19)21/h4-9H,1-3H3,(H2,19,21)
InChIKeyBCRYAMRJGSMEJV-UHFFFAOYSA-N
XLogP3.80
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide?
The IUPAC name of 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide (CID 174932657) is 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide?
The canonical SMILES for 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide is CC(C)(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(F)cc1.
What is the InChIKey of 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide?
The InChIKey is BCRYAMRJGSMEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-17(2,3)15-13(10-4-6-11(18)7-5-10)8-12(20(22)23)9-14(15)16(19)21/h4-9H,1-3H3,(H2,19,21).
What are the key properties of 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide?
2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide has a molecular weight of 316.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide is sourced from PubChem (CID 174932657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).