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

C14H18FNO2 — CID 54970009

IUPAC3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine
SMILESCCOCCOCc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H18FNO2/c1-2-17-8-9-18-11-12-5-6-14(15)13(10-12)4-3-7-16/h5-6,10H,2,7-9,11,16H2,1H3
InChIKeyNKTQUMRIYQVMSD-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.69
Rot. Bonds6

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

3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine (PubChem CID 54970009) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine
PubChem CID54970009
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine
SMILESCCOCCOCc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H18FNO2/c1-2-17-8-9-18-11-12-5-6-14(15)13(10-12)4-3-7-16/h5-6,10H,2,7-9,11,16H2,1H3
InChIKeyNKTQUMRIYQVMSD-UHFFFAOYSA-N
XLogP1.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine (CID 54970009) is 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine is CCOCCOCc1ccc(F)c(C#CCN)c1.
What is the InChIKey of 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is NKTQUMRIYQVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-17-8-9-18-11-12-5-6-14(15)13(10-12)4-3-7-16/h5-6,10H,2,7-9,11,16H2,1H3.
What are the key properties of 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 251.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-ethoxyethoxymethyl)-2-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).