N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide

C14H17FN2O — CID 60814903

IUPACN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(F)cc1C#CCN
InChIInChI=1S/C14H17FN2O/c1-14(2,3)13(18)17-12-7-6-11(15)9-10(12)5-4-8-16/h6-7,9H,8,16H2,1-3H3,(H,17,18)
InChIKeyPTLJLVIYYUVQFN-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.12
Rot. Bonds1

About N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide

N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 60814903) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID60814903
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(F)cc1C#CCN
InChIInChI=1S/C14H17FN2O/c1-14(2,3)13(18)17-12-7-6-11(15)9-10(12)5-4-8-16/h6-7,9H,8,16H2,1-3H3,(H,17,18)
InChIKeyPTLJLVIYYUVQFN-UHFFFAOYSA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
CID 60814781
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]cycloheptanecarboxamide
CID 62589276
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209955
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-hydroxypyridine-3-carboxamide
CID 63850539
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methyloxolane-3-carboxamide
CID 79762974
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
CID 62677312
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
CID 81271509
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]thiophene-2-carboxamide
CID 60813557
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-oxopyrrolidine-2-carboxamide
CID 60814898
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
CID 60812729
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-(1-methoxycyclobutyl)acetamide
CID 103557462

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide (CID 60814903) is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(F)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is PTLJLVIYYUVQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-14(2,3)13(18)17-12-7-6-11(15)9-10(12)5-4-8-16/h6-7,9H,8,16H2,1-3H3,(H,17,18).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide?
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 248.30 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 60814903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).