N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide

C12H19FN2O — CID 580020

IUPACN-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCCC1CF
InChIInChI=1S/C12H19FN2O/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13/h12H,5-10H2,1-2H3
InChIKeyZTQOQOORKLHVHC-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.90
Rot. Bonds3

About N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide

N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide (PubChem CID 580020) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide
PubChem CID580020
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC NameN-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCCC1CF
InChIInChI=1S/C12H19FN2O/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13/h12H,5-10H2,1-2H3
InChIKeyZTQOQOORKLHVHC-UHFFFAOYSA-N
XLogP0.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide?
The IUPAC name of N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide (CID 580020) is N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide?
The canonical SMILES for N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide is CC(=O)N(C)CC#CCN1CCCC1CF.
What is the InChIKey of N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide?
The InChIKey is ZTQOQOORKLHVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13/h12H,5-10H2,1-2H3.
What are the key properties of N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide?
N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide has a molecular weight of 226.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide is sourced from PubChem (CID 580020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).