3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine

C28H27Br5F2N4O2 — CID 160762185

IUPAC3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CN)cc1.COc1ccc(CNCc2nc(F)c(Br)cc2Br)cc1.Fc1nc(CBr)c(Br)cc1Br
InChIInChI=1S/C14H13Br2FN2O.C8H11NO.C6H3Br3FN/c1-20-10-4-2-9(3-5-10)7-18-8-13-11(15)6-12(16)14(17)19-13;1-10-8-4-2-7(6-9)3-5-8;7-2-5-3(8)1-4(9)6(10)11-5/h2-6,18H,7-8H2,1H3;2-5H,6,9H2,1H3;1H,2H2
InChIKeyRYFBWTYVEUBPSC-UHFFFAOYSA-N
MW889.07 g/mol
LogP8.84
Rot. Bonds8

About 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine

3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine (PubChem CID 160762185) has the molecular formula C28H27Br5F2N4O2 and a molecular weight of 889.07 g/mol. Its IUPAC name is 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine
PubChem CID160762185
Molecular FormulaC28H27Br5F2N4O2
Molecular Weight889.07 g/mol
Exact Mass883.80
IUPAC Name3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CN)cc1.COc1ccc(CNCc2nc(F)c(Br)cc2Br)cc1.Fc1nc(CBr)c(Br)cc1Br
InChIInChI=1S/C14H13Br2FN2O.C8H11NO.C6H3Br3FN/c1-20-10-4-2-9(3-5-10)7-18-8-13-11(15)6-12(16)14(17)19-13;1-10-8-4-2-7(6-9)3-5-8;7-2-5-3(8)1-4(9)6(10)11-5/h2-6,18H,7-8H2,1H3;2-5H,6,9H2,1H3;1H,2H2
InChIKeyRYFBWTYVEUBPSC-UHFFFAOYSA-N
XLogP8.84
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.07
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine with MolForge

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Related Compounds

N-[(2,6-dibromo-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;ethane
CID 142156026
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
N-(bromomethyl)-1-(4-methoxyphenyl)methanamine
CID 115261836
3-bromo-2-fluoro-5-[(4-methoxyphenyl)methoxymethyl]pyridine
CID 59548291
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
5-bromo-6-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2,6-difluoropyridine;2-fluoro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;6-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;methane;(4-methoxyphenyl)methanamine;methyl 2-fluoro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 159409608
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrobromide
CID 156593877
1-(4-methoxyphenyl)-N-(pyrazin-2-ylmethyl)methanamine
CID 62761074
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225
1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451224

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine?
The IUPAC name of 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine (CID 160762185) is 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine.
What is the SMILES notation for 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine?
The canonical SMILES for 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine is COc1ccc(CN)cc1.COc1ccc(CNCc2nc(F)c(Br)cc2Br)cc1.Fc1nc(CBr)c(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine?
The InChIKey is RYFBWTYVEUBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2FN2O.C8H11NO.C6H3Br3FN/c1-20-10-4-2-9(3-5-10)7-18-8-13-11(15)6-12(16)14(17)19-13;1-10-8-4-2-7(6-9)3-5-8;7-2-5-3(8)1-4(9)6(10)11-5/h2-6,18H,7-8H2,1H3;2-5H,6,9H2,1H3;1H,2H2.
What are the key properties of 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine?
3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine has a molecular weight of 889.07 g/mol, XLogP of 8.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(bromomethyl)-6-fluoropyridine;N-[(3,5-dibromo-6-fluoro-2-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine;(4-methoxyphenyl)methanamine is sourced from PubChem (CID 160762185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).