N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide

C15H18FNO — CID 170149375

IUPACN-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(C)c(C(C)(C)C)c1F
InChIInChI=1S/C15H18FNO/c1-6-7-12(18)17-11-9-8-10(2)13(14(11)16)15(3,4)5/h8-9H,1-5H3,(H,17,18)
InChIKeyDCWBNSFQQMMOAB-UHFFFAOYSA-N
MW247.31 g/mol
LogP3.39
Rot. Bonds1

About N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide

N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide (PubChem CID 170149375) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide.

Molecular Properties

Compound NameN-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide
PubChem CID170149375
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC NameN-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(C)c(C(C)(C)C)c1F
InChIInChI=1S/C15H18FNO/c1-6-7-12(18)17-11-9-8-10(2)13(14(11)16)15(3,4)5/h8-9H,1-5H3,(H,17,18)
InChIKeyDCWBNSFQQMMOAB-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.39
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-(3-tert-butyl-2-fluoro-4-methylphenyl)benzamide
CID 170149203
3-(but-2-ynoylamino)-4-methylbenzoic acid
CID 107986394
2-(but-2-ynoylamino)-5-fluorobenzoic acid
CID 107986445
N-(2-aminophenyl)but-2-ynamide
CID 90330903
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
3-fluoro-4-methyl-N-(2,3,4-trifluorophenyl)benzamide
CID 26690686
2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
tert-butyl N-[3-(dimethylsulfamoyl)-2-fluoro-4-methylphenyl]carbamate
CID 162727302
ethyl N-(4-tert-butyl-2-fluoro-3-methylphenyl)carbamate
CID 23069482
N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid
CID 167966568
ethane;N-(2-fluoro-3-methylphenyl)acetamide
CID 145070564
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide?
The IUPAC name of N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide (CID 170149375) is N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide.
What is the SMILES notation for N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide?
The canonical SMILES for N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide is CC#CC(=O)Nc1ccc(C)c(C(C)(C)C)c1F.
What is the InChIKey of N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide?
The InChIKey is DCWBNSFQQMMOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-6-7-12(18)17-11-9-8-10(2)13(14(11)16)15(3,4)5/h8-9H,1-5H3,(H,17,18).
What are the key properties of N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide?
N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide has a molecular weight of 247.31 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide is sourced from PubChem (CID 170149375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).