1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate

C32H36Br2F2N2O4 — CID 91474119

IUPAC1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1.Fc1cccc(CBr)c1
InChIInChI=1S/C14H12FNO2.C7H6BrF.C7H6BrNO2.2C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;8-5-6-2-1-3-7(9)4-6;1-11-7(10)5-3-2-4-9-6(5)8;2*1-2/h2-8H,9H2,1H3;1-4H,5H2;2-4H,1H3;2*1-2H3
InChIKeyXNRWUZQBINIHJG-UHFFFAOYSA-N
MW710.45 g/mol
LogP9.00
Rot. Bonds5

About 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate

1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (PubChem CID 91474119) has the molecular formula C32H36Br2F2N2O4 and a molecular weight of 710.45 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
PubChem CID91474119
Molecular FormulaC32H36Br2F2N2O4
Molecular Weight710.45 g/mol
Exact Mass708.10
IUPAC Name1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1.Fc1cccc(CBr)c1
InChIInChI=1S/C14H12FNO2.C7H6BrF.C7H6BrNO2.2C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;8-5-6-2-1-3-7(9)4-6;1-11-7(10)5-3-2-4-9-6(5)8;2*1-2/h2-8H,9H2,1H3;1-4H,5H2;2-4H,1H3;2*1-2H3
InChIKeyXNRWUZQBINIHJG-UHFFFAOYSA-N
XLogP9.00
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.45
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (CID 91474119) is 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1.Fc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The InChIKey is XNRWUZQBINIHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2.C7H6BrF.C7H6BrNO2.2C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;8-5-6-2-1-3-7(9)4-6;1-11-7(10)5-3-2-4-9-6(5)8;2*1-2/h2-8H,9H2,1H3;1-4H,5H2;2-4H,1H3;2*1-2H3.
What are the key properties of 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate has a molecular weight of 710.45 g/mol, XLogP of 9.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluorobenzene;ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 91474119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).