2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine

C15H19ClFNO — CID 54923375

IUPAC2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(F)cc1C#CCCl
InChIInChI=1S/C15H19ClFNO/c1-3-18(4-2)10-11-19-15-8-7-14(17)12-13(15)6-5-9-16/h7-8,12H,3-4,9-11H2,1-2H3
InChIKeyVBWRXOQFLCAXKX-UHFFFAOYSA-N
MW283.77 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine

2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine (PubChem CID 54923375) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine
PubChem CID54923375
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(F)cc1C#CCCl
InChIInChI=1S/C15H19ClFNO/c1-3-18(4-2)10-11-19-15-8-7-14(17)12-13(15)6-5-9-16/h7-8,12H,3-4,9-11H2,1-2H3
InChIKeyVBWRXOQFLCAXKX-UHFFFAOYSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239
2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
CID 62699587
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
4-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 60801715
1-[2-[2-(diethylamino)ethoxy]-5-fluorophenyl]butan-2-amine
CID 107701612
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
3-[2-(3-ethoxypropoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 65181168
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine (CID 54923375) is 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc(F)cc1C#CCCl.
What is the InChIKey of 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine?
The InChIKey is VBWRXOQFLCAXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c1-3-18(4-2)10-11-19-15-8-7-14(17)12-13(15)6-5-9-16/h7-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine?
2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine has a molecular weight of 283.77 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 54923375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).