N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide

C15H17FN2O2 — CID 104780879

IUPACN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
SMILESNCC#Cc1cc(NC(=O)C2CCCOC2)ccc1F
InChIInChI=1S/C15H17FN2O2/c16-14-6-5-13(9-11(14)3-1-7-17)18-15(19)12-4-2-8-20-10-12/h5-6,9,12H,2,4,7-8,10,17H2,(H,18,19)
InChIKeyKUHSQXCSTLUYOV-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.50
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide

N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide (PubChem CID 104780879) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
PubChem CID104780879
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
SMILESNCC#Cc1cc(NC(=O)C2CCCOC2)ccc1F
InChIInChI=1S/C15H17FN2O2/c16-14-6-5-13(9-11(14)3-1-7-17)18-15(19)12-4-2-8-20-10-12/h5-6,9,12H,2,4,7-8,10,17H2,(H,18,19)
InChIKeyKUHSQXCSTLUYOV-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
CID 104781003
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]cyclopentanecarboxamide
CID 104780520
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]oxane-4-carboxamide
CID 65438048
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]cycloheptanecarboxamide
CID 104780496
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873
N-(3-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64780687
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]oxolane-3-carboxamide
CID 81271078
N-[4-(2-aminoethyl)phenyl]oxane-3-carboxamide
CID 63011148
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
CID 62760338
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide (CID 104780879) is N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide is NCC#Cc1cc(NC(=O)C2CCCOC2)ccc1F.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide?
The InChIKey is KUHSQXCSTLUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-6-5-13(9-11(14)3-1-7-17)18-15(19)12-4-2-8-20-10-12/h5-6,9,12H,2,4,7-8,10,17H2,(H,18,19).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide has a molecular weight of 276.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide is sourced from PubChem (CID 104780879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).