1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine

C8H9BrF2N2 — CID 131128339

IUPAC1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine
SMILESCC(N)c1cncc(Br)c1C(F)F
InChIInChI=1S/C8H9BrF2N2/c1-4(12)5-2-13-3-6(9)7(5)8(10)11/h2-4,8H,12H2,1H3
InChIKeySBEGESHXFOAWNR-UHFFFAOYSA-N
MW251.07 g/mol
LogP2.80
Rot. Bonds2

About 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine

1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine (PubChem CID 131128339) has the molecular formula C8H9BrF2N2 and a molecular weight of 251.07 g/mol. Its IUPAC name is 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine
PubChem CID131128339
Molecular FormulaC8H9BrF2N2
Molecular Weight251.07 g/mol
Exact Mass249.99
IUPAC Name1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine
SMILESCC(N)c1cncc(Br)c1C(F)F
InChIInChI=1S/C8H9BrF2N2/c1-4(12)5-2-13-3-6(9)7(5)8(10)11/h2-4,8H,12H2,1H3
InChIKeySBEGESHXFOAWNR-UHFFFAOYSA-N
XLogP2.80
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine?
The IUPAC name of 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine (CID 131128339) is 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine?
The canonical SMILES for 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine is CC(N)c1cncc(Br)c1C(F)F.
What is the InChIKey of 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine?
The InChIKey is SBEGESHXFOAWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2/c1-4(12)5-2-13-3-6(9)7(5)8(10)11/h2-4,8H,12H2,1H3.
What are the key properties of 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine?
1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine has a molecular weight of 251.07 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(difluoromethyl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 131128339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).