N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

C18H17F2N3O5 — CID 2986967

IUPACN-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1ccccc1OC(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H17F2N3O5/c19-18(20)28-16-4-2-1-3-14(16)21-17(24)13-11-12(23(25)26)5-6-15(13)22-7-9-27-10-8-22/h1-6,11,18H,7-10H2,(H,21,24)
InChIKeyBNNNCLMZFBPMSP-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.29
Rot. Bonds6

About N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 2986967) has the molecular formula C18H17F2N3O5 and a molecular weight of 393.35 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID2986967
Molecular FormulaC18H17F2N3O5
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1ccccc1OC(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H17F2N3O5/c19-18(20)28-16-4-2-1-3-14(16)21-17(24)13-11-12(23(25)26)5-6-15(13)22-7-9-27-10-8-22/h1-6,11,18H,7-10H2,(H,21,24)
InChIKeyBNNNCLMZFBPMSP-UHFFFAOYSA-N
XLogP3.29
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 2986967) is N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is O=C(Nc1ccccc1OC(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is BNNNCLMZFBPMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5/c19-18(20)28-16-4-2-1-3-14(16)21-17(24)13-11-12(23(25)26)5-6-15(13)22-7-9-27-10-8-22/h1-6,11,18H,7-10H2,(H,21,24).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 393.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 2986967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).