2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine

C19H24Br2F2N2O5 — CID 161414360

IUPAC2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine
SMILESC.CNOC.CON(C)C(=O)c1cccc(F)c1Br.O=C(O)c1cccc(F)c1Br
InChIInChI=1S/C9H9BrFNO2.C7H4BrFO2.C2H7NO.CH4/c1-12(14-2)9(13)6-4-3-5-7(11)8(6)10;8-6-4(7(10)11)2-1-3-5(6)9;1-3-4-2;/h3-5H,1-2H3;1-3H,(H,10,11);3H,1-2H3;1H4
InChIKeyVVWPCQKIPOKEOQ-UHFFFAOYSA-N
MW558.21 g/mol
LogP4.91
Rot. Bonds4

About 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine

2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine (PubChem CID 161414360) has the molecular formula C19H24Br2F2N2O5 and a molecular weight of 558.21 g/mol. Its IUPAC name is 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine.

Molecular Properties

Compound Name2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine
PubChem CID161414360
Molecular FormulaC19H24Br2F2N2O5
Molecular Weight558.21 g/mol
Exact Mass556.00
IUPAC Name2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine
SMILESC.CNOC.CON(C)C(=O)c1cccc(F)c1Br.O=C(O)c1cccc(F)c1Br
InChIInChI=1S/C9H9BrFNO2.C7H4BrFO2.C2H7NO.CH4/c1-12(14-2)9(13)6-4-3-5-7(11)8(6)10;8-6-4(7(10)11)2-1-3-5(6)9;1-3-4-2;/h3-5H,1-2H3;1-3H,(H,10,11);3H,1-2H3;1H4
InChIKeyVVWPCQKIPOKEOQ-UHFFFAOYSA-N
XLogP4.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.21
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methoxymethanamine;2,4,5-trifluoro-N-methoxy-N-methylbenzamide
CID 158345868
2-hydroxybenzoic acid;2-hydroxy-N-methoxy-N-methylbenzamide
CID 158439697
2-bromo-N-methoxy-N-methylbenzamide
CID 46318655
2-bromo-N-(3-bromopropyl)-3-fluoro-N-methylbenzamide
CID 106441224
2-(aminomethyl)-N-methoxy-N-methylbenzamide
CID 82505220
N-methoxy-N-methyl-2-[2-(methylamino)ethyl]benzamide
CID 104547715
3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
CID 159093782
chloromethane;2-fluoro-5-hydroxybenzoic acid;2-fluoro-5-hydroxy-N-methoxy-N-methylbenzamide;N-methylhydroxylamine
CID 161442585
2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
CID 106143245
2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243511
4-bromo-2,3-difluoro-N-methoxy-N-methylbenzamide
CID 171366673
2,3-dihydroxy-N-methoxy-N-methylbenzamide
CID 114344880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine?
The IUPAC name of 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine (CID 161414360) is 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine.
What is the SMILES notation for 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine?
The canonical SMILES for 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine is C.CNOC.CON(C)C(=O)c1cccc(F)c1Br.O=C(O)c1cccc(F)c1Br.
What is the InChIKey of 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine?
The InChIKey is VVWPCQKIPOKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2.C7H4BrFO2.C2H7NO.CH4/c1-12(14-2)9(13)6-4-3-5-7(11)8(6)10;8-6-4(7(10)11)2-1-3-5(6)9;1-3-4-2;/h3-5H,1-2H3;1-3H,(H,10,11);3H,1-2H3;1H4.
What are the key properties of 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine?
2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine has a molecular weight of 558.21 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluorobenzoic acid;2-bromo-3-fluoro-N-methoxy-N-methylbenzamide;methane;N-methoxymethanamine is sourced from PubChem (CID 161414360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).