N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide

C13H24BrFN2O — CID 171525908

IUPACN-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide
SMILESCC1CN(Br)CC(C(C)(C)CN(C)C=O)C1(C)F
InChIInChI=1S/C13H24BrFN2O/c1-10-6-17(14)7-11(13(10,4)15)12(2,3)8-16(5)9-18/h9-11H,6-8H2,1-5H3
InChIKeyAYTNJAUHVWTUMQ-UHFFFAOYSA-N
MW323.25 g/mol
LogP2.71
Rot. Bonds4

About N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide

N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide (PubChem CID 171525908) has the molecular formula C13H24BrFN2O and a molecular weight of 323.25 g/mol. Its IUPAC name is N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide.

Molecular Properties

Compound NameN-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide
PubChem CID171525908
Molecular FormulaC13H24BrFN2O
Molecular Weight323.25 g/mol
Exact Mass322.11
IUPAC NameN-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide
SMILESCC1CN(Br)CC(C(C)(C)CN(C)C=O)C1(C)F
InChIInChI=1S/C13H24BrFN2O/c1-10-6-17(14)7-11(13(10,4)15)12(2,3)8-16(5)9-18/h9-11H,6-8H2,1-5H3
InChIKeyAYTNJAUHVWTUMQ-UHFFFAOYSA-N
XLogP2.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide?
The IUPAC name of N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide (CID 171525908) is N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide.
What is the SMILES notation for N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide?
The canonical SMILES for N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide is CC1CN(Br)CC(C(C)(C)CN(C)C=O)C1(C)F.
What is the InChIKey of N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide?
The InChIKey is AYTNJAUHVWTUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrFN2O/c1-10-6-17(14)7-11(13(10,4)15)12(2,3)8-16(5)9-18/h9-11H,6-8H2,1-5H3.
What are the key properties of N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide?
N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide has a molecular weight of 323.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-bromo-4-fluoro-4,5-dimethylpiperidin-3-yl)-2-methylpropyl]-N-methylformamide is sourced from PubChem (CID 171525908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).