3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine

C13H16FNO2 — CID 81325990

IUPAC3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCOCCOc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C13H16FNO2/c1-2-16-6-7-17-13-9-11(4-3-5-15)8-12(14)10-13/h8-10H,2,5-7,15H2,1H3
InChIKeyZGPDPZBCVDTULS-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.55
Rot. Bonds5

About 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine

3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 81325990) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID81325990
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCOCCOc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C13H16FNO2/c1-2-16-6-7-17-13-9-11(4-3-5-15)8-12(14)10-13/h8-10H,2,5-7,15H2,1H3
InChIKeyZGPDPZBCVDTULS-UHFFFAOYSA-N
XLogP1.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
CID 81325837
3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326532
3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 81325676
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-(3-fluoro-5-pentan-2-yloxyphenyl)prop-2-yn-1-amine
CID 107885430
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
3-[5-(3-ethoxypropoxy)-3-pyridinyl]prop-2-yn-1-amine
CID 65180339
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103181821
3-[3-fluoro-5-(4-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
CID 81326142

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine (CID 81325990) is 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine is CCOCCOc1cc(F)cc(C#CCN)c1.
What is the InChIKey of 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is ZGPDPZBCVDTULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-16-6-7-17-13-9-11(4-3-5-15)8-12(14)10-13/h8-10H,2,5-7,15H2,1H3.
What are the key properties of 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 237.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81325990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).