3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine

C18H20Br2F2N2O5 — CID 159093782

IUPAC3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
SMILESCNOC.CON(C)C(=O)c1cc(F)cc(Br)c1.O=C(O)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H9BrFNO2.C7H4BrFO2.C2H7NO/c1-12(14-2)9(13)6-3-7(10)5-8(11)4-6;8-5-1-4(7(10)11)2-6(9)3-5;1-3-4-2/h3-5H,1-2H3;1-3H,(H,10,11);3H,1-2H3
InChIKeyKCKBCDIQMCQHGG-UHFFFAOYSA-N
MW542.17 g/mol
LogP4.28
Rot. Bonds4

About 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine

3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine (PubChem CID 159093782) has the molecular formula C18H20Br2F2N2O5 and a molecular weight of 542.17 g/mol. Its IUPAC name is 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine.

Molecular Properties

Compound Name3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
PubChem CID159093782
Molecular FormulaC18H20Br2F2N2O5
Molecular Weight542.17 g/mol
Exact Mass539.97
IUPAC Name3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
SMILESCNOC.CON(C)C(=O)c1cc(F)cc(Br)c1.O=C(O)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H9BrFNO2.C7H4BrFO2.C2H7NO/c1-12(14-2)9(13)6-3-7(10)5-8(11)4-6;8-5-1-4(7(10)11)2-6(9)3-5;1-3-4-2/h3-5H,1-2H3;1-3H,(H,10,11);3H,1-2H3
InChIKeyKCKBCDIQMCQHGG-UHFFFAOYSA-N
XLogP4.28
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.17
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine?
The IUPAC name of 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine (CID 159093782) is 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine.
What is the SMILES notation for 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine?
The canonical SMILES for 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine is CNOC.CON(C)C(=O)c1cc(F)cc(Br)c1.O=C(O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine?
The InChIKey is KCKBCDIQMCQHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2.C7H4BrFO2.C2H7NO/c1-12(14-2)9(13)6-3-7(10)5-8(11)4-6;8-5-1-4(7(10)11)2-6(9)3-5;1-3-4-2/h3-5H,1-2H3;1-3H,(H,10,11);3H,1-2H3.
What are the key properties of 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine?
3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine has a molecular weight of 542.17 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine is sourced from PubChem (CID 159093782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).