N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide

C13H14FNO — CID 139782044

IUPACN-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide
SMILESC#Cc1ccc(NC(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H14FNO/c1-5-9-6-7-11(10(14)8-9)15-12(16)13(2,3)4/h1,6-8H,2-4H3,(H,15,16)
InChIKeyYFZQFMCDJNVNRW-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.79
Rot. Bonds1

About N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide

N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide (PubChem CID 139782044) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide
PubChem CID139782044
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC NameN-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide
SMILESC#Cc1ccc(NC(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H14FNO/c1-5-9-6-7-11(10(14)8-9)15-12(16)13(2,3)4/h1,6-8H,2-4H3,(H,15,16)
InChIKeyYFZQFMCDJNVNRW-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 64795167
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
2-bromo-N-(4-cyano-2-fluorophenyl)-2-methylpropanamide
CID 114328975
4-ethynyl-2-fluoro-N-methylaniline
CID 55300171
N-[4-(2,2-dibromoethenyl)-2-fluorophenyl]-2,2-dimethylpropanamide
CID 139782056
N-(2-amino-4-cyanophenyl)-2,2-dimethylpropanamide
CID 78965394
(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide
CID 87653191
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
N-(4-cyanophenyl)-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970065
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide (CID 139782044) is N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide is C#Cc1ccc(NC(=O)C(C)(C)C)c(F)c1.
What is the InChIKey of N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide?
The InChIKey is YFZQFMCDJNVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-5-9-6-7-11(10(14)8-9)15-12(16)13(2,3)4/h1,6-8H,2-4H3,(H,15,16).
What are the key properties of N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide?
N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide has a molecular weight of 219.26 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 139782044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).