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

C77H104Br3F4N5O6 — CID 160872808

IUPAC1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESBrc1ccccn1.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1.Fc1cccc(CBr)c1.O=Cc1cccnc1Cc1cccc(F)c1.OCc1cccnc1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNO2.C13H12FNO.C13H10FNO.C7H6BrF.C7H6BrNO2.C5H4BrN.9C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;2*14-12-5-1-3-10(7-12)8-13-11(9-16)4-2-6-15-13;8-5-6-2-1-3-7(9)4-6;1-11-7(10)5-3-2-4-9-6(5)8;6-5-3-1-2-4-7-5;9*1-2/h2-8H,9H2,1H3;1-7,16H,8-9H2;1-7,9H,8H2;1-4H,5H2;2-4H,1H3;1-4H;9*1-2H3
InChIKeySLZBSOHLZAASOE-UHFFFAOYSA-N
MW1511.41 g/mol
LogP22.96
Rot. Bonds11

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

1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (PubChem CID 160872808) has the molecular formula C77H104Br3F4N5O6 and a molecular weight of 1511.41 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
PubChem CID160872808
Molecular FormulaC77H104Br3F4N5O6
Molecular Weight1511.41 g/mol
Exact Mass1507.55
IUPAC Name1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESBrc1ccccn1.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1.Fc1cccc(CBr)c1.O=Cc1cccnc1Cc1cccc(F)c1.OCc1cccnc1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNO2.C13H12FNO.C13H10FNO.C7H6BrF.C7H6BrNO2.C5H4BrN.9C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;2*14-12-5-1-3-10(7-12)8-13-11(9-16)4-2-6-15-13;8-5-6-2-1-3-7(9)4-6;1-11-7(10)5-3-2-4-9-6(5)8;6-5-3-1-2-4-7-5;9*1-2/h2-8H,9H2,1H3;1-7,16H,8-9H2;1-7,9H,8H2;1-4H,5H2;2-4H,1H3;1-4H;9*1-2H3
InChIKeySLZBSOHLZAASOE-UHFFFAOYSA-N
XLogP22.96
TPSA154.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.41
LogP ≤ 522.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

2,2-Difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
CID 158714979
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159227653
Methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 161191347
Dipotassium;sodium;ethyl formate;2-fluoro-4-iodopyridine;2-fluoro-4-iodopyridine-3-carbaldehyde;2-fluoro-4-iodopyridine-3-carboxylic acid;2-fluoropyridine;hydride;methane;methyl 2-fluoro-4-iodopyridine-3-carboxylate;methyl 4-iodo-2-(2-phenylethyl)pyridine-3-carboxylate;methylperoxymethane;oxido formate;2,2,2-trifluoroacetaldehyde;chlorite
CID 161490730
2-Bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
CID 53719566
1-(Bromomethyl)-4-methylbenzene;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
CID 54115456
2-Bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
CID 54165429
2-Bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate
CID 54203341
Bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
CID 54308450
2-Bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate
CID 54406722
Methyl 5-bromopyridine-3-carboxylate;methyl 5-[(3-methylphenyl)methyl]pyridine-3-carboxylate;4-[(3-methylphenyl)methyl]pyridine-3-carbaldehyde
CID 54440107
Ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 90815337

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (CID 160872808) is 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is Brc1ccccn1.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1.Fc1cccc(CBr)c1.O=Cc1cccnc1Cc1cccc(F)c1.OCc1cccnc1Cc1cccc(F)c1.
What is the InChIKey of 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The InChIKey is SLZBSOHLZAASOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2.C13H12FNO.C13H10FNO.C7H6BrF.C7H6BrNO2.C5H4BrN.9C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;2*14-12-5-1-3-10(7-12)8-13-11(9-16)4-2-6-15-13;8-5-6-2-1-3-7(9)4-6;1-11-7(10)5-3-2-4-9-6(5)8;6-5-3-1-2-4-7-5;9*1-2/h2-8H,9H2,1H3;1-7,16H,8-9H2;1-7,9H,8H2;1-4H,5H2;2-4H,1H3;1-4H;9*1-2H3.
What are the key properties of 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate has a molecular weight of 1511.41 g/mol, XLogP of 22.96, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 160872808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).