4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline

C13H11BrF2N2O — CID 107610030

IUPAC4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
SMILESCOc1cccc(CNc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C13H11BrF2N2O/c1-19-13-4-2-3-8(18-13)7-17-12-6-10(15)9(14)5-11(12)16/h2-6,17H,7H2,1H3
InChIKeyFNTSUURMLDJPAU-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline

4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline (PubChem CID 107610030) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
PubChem CID107610030
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
SMILESCOc1cccc(CNc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C13H11BrF2N2O/c1-19-13-4-2-3-8(18-13)7-17-12-6-10(15)9(14)5-11(12)16/h2-6,17H,7H2,1H3
InChIKeyFNTSUURMLDJPAU-UHFFFAOYSA-N
XLogP3.74
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-fluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 107633456
4-chloro-2-fluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63985866
5-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-2-methylaniline
CID 63993319
3-bromo-2-(methoxymethyl)-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63987060
2-bromo-3-chloro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 103478301
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609950
5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile
CID 82708354
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996
2,6-diethyl-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63986273
N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
CID 112581924
2-ethoxy-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63991749

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline (CID 107610030) is 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline is COc1cccc(CNc2cc(F)c(Br)cc2F)n1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline?
The InChIKey is FNTSUURMLDJPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-19-13-4-2-3-8(18-13)7-17-12-6-10(15)9(14)5-11(12)16/h2-6,17H,7H2,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline?
4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline has a molecular weight of 329.14 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 107610030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).