N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine

C14H11BrF4N2O2 — CID 133371984

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCOc1cc(CNc2c(F)c(F)nc(F)c2F)cc(Br)c1OC
InChIInChI=1S/C14H11BrF4N2O2/c1-22-8-4-6(3-7(15)12(8)23-2)5-20-11-9(16)13(18)21-14(19)10(11)17/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyBHSFNLGQVCLJKO-UHFFFAOYSA-N
MW395.15 g/mol
LogP4.03
Rot. Bonds5

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine (PubChem CID 133371984) has the molecular formula C14H11BrF4N2O2 and a molecular weight of 395.15 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
PubChem CID133371984
Molecular FormulaC14H11BrF4N2O2
Molecular Weight395.15 g/mol
Exact Mass393.99
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCOc1cc(CNc2c(F)c(F)nc(F)c2F)cc(Br)c1OC
InChIInChI=1S/C14H11BrF4N2O2/c1-22-8-4-6(3-7(15)12(8)23-2)5-20-11-9(16)13(18)21-14(19)10(11)17/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyBHSFNLGQVCLJKO-UHFFFAOYSA-N
XLogP4.03
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
2,3,5,6-tetrafluoro-N-[(4-methoxy-3-methylphenyl)methyl]pyridin-4-amine
CID 133372087
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 133300412
2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline
CID 43775017
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997065
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 133284743
5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
CID 73362856
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 107572617
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine (CID 133371984) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine is COc1cc(CNc2c(F)c(F)nc(F)c2F)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine?
The InChIKey is BHSFNLGQVCLJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4N2O2/c1-22-8-4-6(3-7(15)12(8)23-2)5-20-11-9(16)13(18)21-14(19)10(11)17/h3-4H,5H2,1-2H3,(H,20,21).
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine has a molecular weight of 395.15 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine is sourced from PubChem (CID 133371984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).