2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide

C13H14FNO — CID 79795774

IUPAC2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1ccc(C)cc1F
InChIInChI=1S/C13H14FNO/c1-5-13(3,4)15-12(16)10-7-6-9(2)8-11(10)14/h1,6-8H,2-4H3,(H,15,16)
InChIKeyOEDMMOPXBIUXPS-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.28
Rot. Bonds2

About 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide

2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide (PubChem CID 79795774) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
PubChem CID79795774
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1ccc(C)cc1F
InChIInChI=1S/C13H14FNO/c1-5-13(3,4)15-12(16)10-7-6-9(2)8-11(10)14/h1,6-8H,2-4H3,(H,15,16)
InChIKeyOEDMMOPXBIUXPS-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.28
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

4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide
CID 114088227
2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 103895431
2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide
CID 79885632
2,3-difluoro-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
CID 105381262
3,6-dimethyl-N-(2-methylbut-3-yn-2-yl)pyridazine-4-carboxamide
CID 115877389
2,4-difluoro-N-[3-methyl-3-(2-methylbut-3-yn-2-ylamino)but-1-ynyl]benzamide
CID 139845771
N-(1-amino-3,3-dimethylbutan-2-yl)-2-fluoro-4-methylbenzamide
CID 114208039
4-[(2-fluoro-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285479
N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-4-(4-methylphenyl)benzamide;hydrochloride
CID 119521671
2-fluoro-5-methyl-N-(2-methylpentan-2-yl)benzamide
CID 115605934
2-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-5-methylbenzamide
CID 64557392

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
The IUPAC name of 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide (CID 79795774) is 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
The canonical SMILES for 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide is C#CC(C)(C)NC(=O)c1ccc(C)cc1F.
What is the InChIKey of 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
The InChIKey is OEDMMOPXBIUXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-5-13(3,4)15-12(16)10-7-6-9(2)8-11(10)14/h1,6-8H,2-4H3,(H,15,16).
What are the key properties of 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide has a molecular weight of 219.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide is sourced from PubChem (CID 79795774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).