1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane

C12H15BrF2N2 — CID 169250563

IUPAC1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1cnc(N2CCCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C12H15BrF2N2/c1-9-7-10(13)11(16-8-9)17-5-2-3-12(14,15)4-6-17/h7-8H,2-6H2,1H3
InChIKeyXNBAOFSTPZMCEU-UHFFFAOYSA-N
MW305.17 g/mol
LogP3.78
Rot. Bonds1

About 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane

1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane (PubChem CID 169250563) has the molecular formula C12H15BrF2N2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane.

Molecular Properties

Compound Name1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane
PubChem CID169250563
Molecular FormulaC12H15BrF2N2
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1cnc(N2CCCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C12H15BrF2N2/c1-9-7-10(13)11(16-8-9)17-5-2-3-12(14,15)4-6-17/h7-8H,2-6H2,1H3
InChIKeyXNBAOFSTPZMCEU-UHFFFAOYSA-N
XLogP3.78
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
The IUPAC name of 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane (CID 169250563) is 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane.
What is the SMILES notation for 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
The canonical SMILES for 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane is Cc1cnc(N2CCCC(F)(F)CC2)c(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
The InChIKey is XNBAOFSTPZMCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2/c1-9-7-10(13)11(16-8-9)17-5-2-3-12(14,15)4-6-17/h7-8H,2-6H2,1H3.
What are the key properties of 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane has a molecular weight of 305.17 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane is sourced from PubChem (CID 169250563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).