N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine

C13H12BrFN2O — CID 103825840

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine
SMILESCOc1ccc(CNc2ccc(F)nc2)cc1Br
InChIInChI=1S/C13H12BrFN2O/c1-18-12-4-2-9(6-11(12)14)7-16-10-3-5-13(15)17-8-10/h2-6,8,16H,7H2,1H3
InChIKeyWWDZYAMISMXFGY-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.60
Rot. Bonds4

About N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine (PubChem CID 103825840) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine
PubChem CID103825840
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine
SMILESCOc1ccc(CNc2ccc(F)nc2)cc1Br
InChIInChI=1S/C13H12BrFN2O/c1-18-12-4-2-9(6-11(12)14)7-16-10-3-5-13(15)17-8-10/h2-6,8,16H,7H2,1H3
InChIKeyWWDZYAMISMXFGY-UHFFFAOYSA-N
XLogP3.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934256
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
6-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]pyridin-3-amine
CID 103825772
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
CID 43426154
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
N-[(4-bromo-3-fluorophenyl)methyl]-6-methoxypyridin-3-amine
CID 81432610
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine (CID 103825840) is N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine is COc1ccc(CNc2ccc(F)nc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine?
The InChIKey is WWDZYAMISMXFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-18-12-4-2-9(6-11(12)14)7-16-10-3-5-13(15)17-8-10/h2-6,8,16H,7H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine has a molecular weight of 311.15 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine is sourced from PubChem (CID 103825840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).