5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine

C21H19BrF2N2O2 — CID 142393404

IUPAC5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(Br)cc2F)cc1
InChIInChI=1S/C21H19BrF2N2O2/c1-27-16-7-3-14(4-8-16)12-26(13-15-5-9-17(28-2)10-6-15)21-19(23)11-18(22)20(24)25-21/h3-11H,12-13H2,1-2H3
InChIKeyNBHJTRKTYZIRKE-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.35
Rot. Bonds7

About 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine

5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 142393404) has the molecular formula C21H19BrF2N2O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
PubChem CID142393404
Molecular FormulaC21H19BrF2N2O2
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(Br)cc2F)cc1
InChIInChI=1S/C21H19BrF2N2O2/c1-27-16-7-3-14(4-8-16)12-26(13-15-5-9-17(28-2)10-6-15)21-19(23)11-18(22)20(24)25-21/h3-11H,12-13H2,1-2H3
InChIKeyNBHJTRKTYZIRKE-UHFFFAOYSA-N
XLogP5.35
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine (CID 142393404) is 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(F)c(Br)cc2F)cc1.
What is the InChIKey of 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
The InChIKey is NBHJTRKTYZIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O2/c1-27-16-7-3-14(4-8-16)12-26(13-15-5-9-17(28-2)10-6-15)21-19(23)11-18(22)20(24)25-21/h3-11H,12-13H2,1-2H3.
What are the key properties of 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 449.30 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 142393404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).