2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide

C15H21BrFN3 — CID 107536563

IUPAC2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCC2CCC)c(F)c1Br
InChIInChI=1S/C15H21BrFN3/c1-2-5-10-6-3-4-9-20(10)12-8-7-11(15(18)19)13(16)14(12)17/h7-8,10H,2-6,9H2,1H3,(H3,18,19)
InChIKeyHQIWIIITKOOMQC-UHFFFAOYSA-N
MW342.26 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide

2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 107536563) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
PubChem CID107536563
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCC2CCC)c(F)c1Br
InChIInChI=1S/C15H21BrFN3/c1-2-5-10-6-3-4-9-20(10)12-8-7-11(15(18)19)13(16)14(12)17/h7-8,10H,2-6,9H2,1H3,(H3,18,19)
InChIKeyHQIWIIITKOOMQC-UHFFFAOYSA-N
XLogP4.03
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide (CID 107536563) is 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCCC2CCC)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is HQIWIIITKOOMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-2-5-10-6-3-4-9-20(10)12-8-7-11(15(18)19)13(16)14(12)17/h7-8,10H,2-6,9H2,1H3,(H3,18,19).
What are the key properties of 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide?
2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 342.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107536563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).