N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide

C12H17F2NO2 — CID 146103811

IUPACN-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C12H17F2NO2/c1-3-4-10(16)15-9-12(11(2,13)14)5-7-17-8-6-12/h5-9H2,1-2H3,(H,15,16)
InChIKeyDCJWFUIEAPRHKI-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.58
Rot. Bonds3

About N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide

N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide (PubChem CID 146103811) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide
PubChem CID146103811
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC NameN-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1(C(C)(F)F)CCOCC1
InChIInChI=1S/C12H17F2NO2/c1-3-4-10(16)15-9-12(11(2,13)14)5-7-17-8-6-12/h5-9H2,1-2H3,(H,15,16)
InChIKeyDCJWFUIEAPRHKI-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide
CID 126991935
N-[[2-(methoxymethyl)oxolan-2-yl]methyl]but-2-ynamide
CID 146105886
1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid
CID 107986927
N-[(1-ethoxycyclopentyl)methyl]but-2-ynamide
CID 146088479
4-(1,1-difluoroethyl)oxane-4-carboxylic acid
CID 84773053
N-(3,3-dimethyl-2-oxobutyl)but-2-ynamide
CID 130709523
N-methyl-1-[4-(trifluoromethyl)oxan-4-yl]methanamine
CID 121208317
2,2-dimethyl-N-[(4-methyloxan-4-yl)methyl]propanamide
CID 103742498
N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,3-trimethylbutanamide
CID 70969174
ethane;N-ethyl-4-(trifluoromethyl)oxane-4-carboxamide
CID 164556022
4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439832

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide?
The IUPAC name of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide (CID 146103811) is N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide is CC#CC(=O)NCC1(C(C)(F)F)CCOCC1.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide?
The InChIKey is DCJWFUIEAPRHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-3-4-10(16)15-9-12(11(2,13)14)5-7-17-8-6-12/h5-9H2,1-2H3,(H,15,16).
What are the key properties of N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide?
N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide has a molecular weight of 245.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)oxan-4-yl]methyl]but-2-ynamide is sourced from PubChem (CID 146103811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).