4-fluoro-1-methoxy-2-oct-1-ynylbenzene

C15H19FO — CID 146003413

IUPAC4-fluoro-1-methoxy-2-oct-1-ynylbenzene
SMILESCCCCCCC#Cc1cc(F)ccc1OC
InChIInChI=1S/C15H19FO/c1-3-4-5-6-7-8-9-13-12-14(16)10-11-15(13)17-2/h10-12H,3-7H2,1-2H3
InChIKeyNBGJSMHDDAEEGK-UHFFFAOYSA-N
MW234.31 g/mol
LogP4.16
Rot. Bonds5

About 4-fluoro-1-methoxy-2-oct-1-ynylbenzene

4-fluoro-1-methoxy-2-oct-1-ynylbenzene (PubChem CID 146003413) has the molecular formula C15H19FO and a molecular weight of 234.31 g/mol. Its IUPAC name is 4-fluoro-1-methoxy-2-oct-1-ynylbenzene.

Molecular Properties

Compound Name4-fluoro-1-methoxy-2-oct-1-ynylbenzene
PubChem CID146003413
Molecular FormulaC15H19FO
Molecular Weight234.31 g/mol
Exact Mass234.14
IUPAC Name4-fluoro-1-methoxy-2-oct-1-ynylbenzene
SMILESCCCCCCC#Cc1cc(F)ccc1OC
InChIInChI=1S/C15H19FO/c1-3-4-5-6-7-8-9-13-12-14(16)10-11-15(13)17-2/h10-12H,3-7H2,1-2H3
InChIKeyNBGJSMHDDAEEGK-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 54.16
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

4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine
CID 116641453
5-fluoro-2-hept-1-ynylbenzaldehyde
CID 42644255
4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
CID 142655088
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-(5-fluoro-2-methoxyphenyl)-3-methylpent-1-yn-3-ol
CID 146003407
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
7-methoxy-2-oct-1-ynyl-1-benzofuran
CID 25096635
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methoxy-2-oct-1-ynylbenzene?
The IUPAC name of 4-fluoro-1-methoxy-2-oct-1-ynylbenzene (CID 146003413) is 4-fluoro-1-methoxy-2-oct-1-ynylbenzene.
What is the SMILES notation for 4-fluoro-1-methoxy-2-oct-1-ynylbenzene?
The canonical SMILES for 4-fluoro-1-methoxy-2-oct-1-ynylbenzene is CCCCCCC#Cc1cc(F)ccc1OC.
What is the InChIKey of 4-fluoro-1-methoxy-2-oct-1-ynylbenzene?
The InChIKey is NBGJSMHDDAEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO/c1-3-4-5-6-7-8-9-13-12-14(16)10-11-15(13)17-2/h10-12H,3-7H2,1-2H3.
What are the key properties of 4-fluoro-1-methoxy-2-oct-1-ynylbenzene?
4-fluoro-1-methoxy-2-oct-1-ynylbenzene has a molecular weight of 234.31 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methoxy-2-oct-1-ynylbenzene is sourced from PubChem (CID 146003413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).