N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide

C12H15F2NO2 — CID 146083746

IUPACN-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide
SMILESCC#CC(=O)N(CC(F)F)CC1CCC=CO1
InChIInChI=1S/C12H15F2NO2/c1-2-5-12(16)15(9-11(13)14)8-10-6-3-4-7-17-10/h4,7,10-11H,3,6,8-9H2,1H3
InChIKeyMPAHKKPDDXNHML-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.80
Rot. Bonds4

About N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide

N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide (PubChem CID 146083746) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide
PubChem CID146083746
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC NameN-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide
SMILESCC#CC(=O)N(CC(F)F)CC1CCC=CO1
InChIInChI=1S/C12H15F2NO2/c1-2-5-12(16)15(9-11(13)14)8-10-6-3-4-7-17-10/h4,7,10-11H,3,6,8-9H2,1H3
InChIKeyMPAHKKPDDXNHML-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.80
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-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide (CID 146083746) is N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide is CC#CC(=O)N(CC(F)F)CC1CCC=CO1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide?
The InChIKey is MPAHKKPDDXNHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-5-12(16)15(9-11(13)14)8-10-6-3-4-7-17-10/h4,7,10-11H,3,6,8-9H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide?
N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide has a molecular weight of 243.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)but-2-ynamide is sourced from PubChem (CID 146083746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).