3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine

C18H16FNO — CID 66396614

IUPAC3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C18H16FNO/c19-16-7-8-18(14(11-16)5-3-9-20)21-12-15-10-13-4-1-2-6-17(13)15/h1-2,4,6-8,11,15H,9-10,12,20H2
InChIKeyIIDJBIQBNSVFLH-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.85
Rot. Bonds3

About 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine

3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 66396614) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID66396614
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C18H16FNO/c19-16-7-8-18(14(11-16)5-3-9-20)21-12-15-10-13-4-1-2-6-17(13)15/h1-2,4,6-8,11,15H,9-10,12,20H2
InChIKeyIIDJBIQBNSVFLH-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine with MolForge

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Related Compounds

2-(2-Phenylphenoxy)ethan-1-amine hydrochloride
CID 2876913
2-(Biphenyl-2-yloxy)ethanamine
CID 542001
2-(2-Benzylphenoxy)ethanamine
CID 2061019
1-Butanamine, 4-((1,1'-biphenyl)-2-yloxy)-, hydrochloride
CID 3046513
Didemethyldoxepin
CID 6433441
Didemethyldoxepin hydrochloride
CID 6434754
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
CID 6434755
4-(2-Benzylphenoxy)butan-1-amine--hydrogen chloride (1/1)
CID 12660336
3-(3-(Cyclohexylmethoxy)phenyl)prop-2-yn-1-amine
CID 25256204
1-Propanamine, 3-((1,1'-biphenyl)-2-yloxy)-, hydrochloride
CID 3079497
4-[2-(2-Phenylethyl)phenoxy]butan-1-amine
CID 11357698
cis-(1R,2R)-2-(2-fluoro-6-phenylmethoxyphenyl)cyclopropan-1-amine
CID 168284973

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine (CID 66396614) is 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)ccc1OCC1Cc2ccccc21.
What is the InChIKey of 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is IIDJBIQBNSVFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO/c19-16-7-8-18(14(11-16)5-3-9-20)21-12-15-10-13-4-1-2-6-17(13)15/h1-2,4,6-8,11,15H,9-10,12,20H2.
What are the key properties of 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine?
3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 281.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 66396614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).