5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine

C13H11BrClFN2 — CID 114046554

IUPAC5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine
SMILESCc1nc(NCc2ccc(F)c(Cl)c2)ccc1Br
InChIInChI=1S/C13H11BrClFN2/c1-8-10(14)3-5-13(18-8)17-7-9-2-4-12(16)11(15)6-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyXNTWPMXPLSZZCY-UHFFFAOYSA-N
MW329.60 g/mol
LogP4.56
Rot. Bonds3

About 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine

5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine (PubChem CID 114046554) has the molecular formula C13H11BrClFN2 and a molecular weight of 329.60 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine
PubChem CID114046554
Molecular FormulaC13H11BrClFN2
Molecular Weight329.60 g/mol
Exact Mass327.98
IUPAC Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine
SMILESCc1nc(NCc2ccc(F)c(Cl)c2)ccc1Br
InChIInChI=1S/C13H11BrClFN2/c1-8-10(14)3-5-13(18-8)17-7-9-2-4-12(16)11(15)6-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyXNTWPMXPLSZZCY-UHFFFAOYSA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine?
The IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine (CID 114046554) is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine is Cc1nc(NCc2ccc(F)c(Cl)c2)ccc1Br.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine?
The InChIKey is XNTWPMXPLSZZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2/c1-8-10(14)3-5-13(18-8)17-7-9-2-4-12(16)11(15)6-9/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine?
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine has a molecular weight of 329.60 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-6-methylpyridin-2-amine is sourced from PubChem (CID 114046554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).