N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline

C13H11BrF2N2 — CID 104797104

IUPACN-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cncc(Br)c2)c1F
InChIInChI=1S/C13H11BrF2N2/c1-8-2-3-11(15)13(12(8)16)18-6-9-4-10(14)7-17-5-9/h2-5,7,18H,6H2,1H3
InChIKeyZUPBWUIQERWJLB-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.04
Rot. Bonds3

About N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline

N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 104797104) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID104797104
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cncc(Br)c2)c1F
InChIInChI=1S/C13H11BrF2N2/c1-8-2-3-11(15)13(12(8)16)18-6-9-4-10(14)7-17-5-9/h2-5,7,18H,6H2,1H3
InChIKeyZUPBWUIQERWJLB-UHFFFAOYSA-N
XLogP4.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dimethylaniline
CID 104796669
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
CID 104796643
N-[(5-bromo-3-pyridinyl)methyl]-2,4-dimethylaniline
CID 104796608
N-[(4-chloro-3-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818227
2,6-difluoro-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82815913
N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82819033
2,6-difluoro-3-methyl-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82816076
2-bromo-N-[(5-bromo-3-pyridinyl)methyl]-5-methylaniline
CID 104797103
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82815618
2,6-difluoro-3-methyl-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 82818771
2,6-difluoro-N-[[4-(methoxymethyl)phenyl]methyl]-3-methylaniline
CID 82815523

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline (CID 104797104) is N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCc2cncc(Br)c2)c1F.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is ZUPBWUIQERWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c1-8-2-3-11(15)13(12(8)16)18-6-9-4-10(14)7-17-5-9/h2-5,7,18H,6H2,1H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline?
N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 313.15 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 104797104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).