[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone

C17H21FN2O — CID 60822124

IUPAC[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
SMILESNCC#Cc1cc(F)ccc1C(=O)N1CCCCCCC1
InChIInChI=1S/C17H21FN2O/c18-15-8-9-16(14(13-15)7-6-10-19)17(21)20-11-4-2-1-3-5-12-20/h8-9,13H,1-5,10-12,19H2
InChIKeyMFFBVBYKWKCDPU-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.54
Rot. Bonds1

About [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone

[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone (PubChem CID 60822124) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
PubChem CID60822124
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
SMILESNCC#Cc1cc(F)ccc1C(=O)N1CCCCCCC1
InChIInChI=1S/C17H21FN2O/c18-15-8-9-16(14(13-15)7-6-10-19)17(21)20-11-4-2-1-3-5-12-20/h8-9,13H,1-5,10-12,19H2
InChIKeyMFFBVBYKWKCDPU-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.54
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

[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820899
azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409951
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62967996
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
2-(3-aminoprop-1-ynyl)-5-fluoro-N-piperidin-1-ylbenzamide
CID 83022965
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(3-methylmorpholin-4-yl)methanone
CID 60822242
azepan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 113304514

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone (CID 60822124) is [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone is NCC#Cc1cc(F)ccc1C(=O)N1CCCCCCC1.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone?
The InChIKey is MFFBVBYKWKCDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-15-8-9-16(14(13-15)7-6-10-19)17(21)20-11-4-2-1-3-5-12-20/h8-9,13H,1-5,10-12,19H2.
What are the key properties of [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone?
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone has a molecular weight of 288.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone is sourced from PubChem (CID 60822124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).