3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine

C14H16FNO2 — CID 63557876

IUPAC3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(COC2CCOC2)ccc1F
InChIInChI=1S/C14H16FNO2/c15-14-4-3-11(8-12(14)2-1-6-16)9-18-13-5-7-17-10-13/h3-4,8,13H,5-7,9-10,16H2
InChIKeyCJNLZPKKXUEBBZ-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.44
Rot. Bonds3

About 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine

3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 63557876) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID63557876
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(COC2CCOC2)ccc1F
InChIInChI=1S/C14H16FNO2/c15-14-4-3-11(8-12(14)2-1-6-16)9-18-13-5-7-17-10-13/h3-4,8,13H,5-7,9-10,16H2
InChIKeyCJNLZPKKXUEBBZ-UHFFFAOYSA-N
XLogP1.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 55212355
3-[2-(oxolan-3-yloxymethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 63557089
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methyloxolan-3-amine
CID 82747867
3-[5-(cyclobutyloxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62141595
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
3-fluoro-5-(oxolan-3-yloxymethyl)aniline
CID 112646545
3-[2-fluoro-5-(2-propoxyethoxymethyl)phenyl]prop-2-yn-1-amine
CID 63684755
1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
CID 104781003
4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
CID 104780879
5-chloro-2-(oxolan-3-yloxymethyl)aniline
CID 63557218
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine (CID 63557876) is 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(COC2CCOC2)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is CJNLZPKKXUEBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c15-14-4-3-11(8-12(14)2-1-6-16)9-18-13-5-7-17-10-13/h3-4,8,13H,5-7,9-10,16H2.
What are the key properties of 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine?
3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 249.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63557876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).