1-fluoro-2-hept-2-ynoxybenzene

C13H15FO — CID 90710503

IUPAC1-fluoro-2-hept-2-ynoxybenzene
SMILESCCCCC#CCOc1ccccc1F
InChIInChI=1S/C13H15FO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h6-7,9-10H,2-4,11H2,1H3
InChIKeySDYCFDOSXCXNAW-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.40
Rot. Bonds4

About 1-fluoro-2-hept-2-ynoxybenzene

1-fluoro-2-hept-2-ynoxybenzene (PubChem CID 90710503) has the molecular formula C13H15FO and a molecular weight of 206.26 g/mol. Its IUPAC name is 1-fluoro-2-hept-2-ynoxybenzene.

Molecular Properties

Compound Name1-fluoro-2-hept-2-ynoxybenzene
PubChem CID90710503
Molecular FormulaC13H15FO
Molecular Weight206.26 g/mol
Exact Mass206.11
IUPAC Name1-fluoro-2-hept-2-ynoxybenzene
SMILESCCCCC#CCOc1ccccc1F
InChIInChI=1S/C13H15FO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h6-7,9-10H,2-4,11H2,1H3
InChIKeySDYCFDOSXCXNAW-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-hexadec-2-ynoxybenzoic acid
CID 139706146
N-[3-(2-fluorophenoxy)propyl]butan-1-amine
CID 2251064
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CID 141209908
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,2-dimethylpropanamide
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4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide
CID 90574526
tridec-2-ynyl 2-fluorobenzoate
CID 530975
N-[2-(2-fluorophenoxy)ethyl]butan-1-amine
CID 2262293
butyl-[6-(2-fluorophenoxy)hexyl]azanium
CID 2251024
N-[2-(2-fluorophenoxy)ethyl]-N-methylbutan-1-amine
CID 78791127
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(4-fluorophenyl)methanesulfonamide
CID 90574710
2-butyl-3-[4-(2-fluorophenoxy)butyl]oxirane
CID 87497390
3-(2-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 62453534

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-hept-2-ynoxybenzene?
The IUPAC name of 1-fluoro-2-hept-2-ynoxybenzene (CID 90710503) is 1-fluoro-2-hept-2-ynoxybenzene.
What is the SMILES notation for 1-fluoro-2-hept-2-ynoxybenzene?
The canonical SMILES for 1-fluoro-2-hept-2-ynoxybenzene is CCCCC#CCOc1ccccc1F.
What is the InChIKey of 1-fluoro-2-hept-2-ynoxybenzene?
The InChIKey is SDYCFDOSXCXNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h6-7,9-10H,2-4,11H2,1H3.
What are the key properties of 1-fluoro-2-hept-2-ynoxybenzene?
1-fluoro-2-hept-2-ynoxybenzene has a molecular weight of 206.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-hept-2-ynoxybenzene is sourced from PubChem (CID 90710503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).