ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene

C13H17F — CID 145318075

IUPACethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
SMILESC#Cc1ccc(C)cc1F.C=C.CC
InChIInChI=1S/C9H7F.C2H6.C2H4/c1-3-8-5-4-7(2)6-9(8)10;2*1-2/h1,4-6H,2H3;1-2H3;1-2H2
InChIKeyZAKIDKICKDEXTE-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.94
Rot. Bonds

About ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene

ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene (PubChem CID 145318075) has the molecular formula C13H17F and a molecular weight of 192.28 g/mol. Its IUPAC name is ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Nameethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
PubChem CID145318075
Molecular FormulaC13H17F
Molecular Weight192.28 g/mol
Exact Mass192.13
IUPAC Nameethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
SMILESC#Cc1ccc(C)cc1F.C=C.CC
InChIInChI=1S/C9H7F.C2H6.C2H4/c1-3-8-5-4-7(2)6-9(8)10;2*1-2/h1,4-6H,2H3;1-2H3;1-2H2
InChIKeyZAKIDKICKDEXTE-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene?
The IUPAC name of ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene (CID 145318075) is ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene.
What is the SMILES notation for ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene?
The canonical SMILES for ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene is C#Cc1ccc(C)cc1F.C=C.CC.
What is the InChIKey of ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene?
The InChIKey is ZAKIDKICKDEXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F.C2H6.C2H4/c1-3-8-5-4-7(2)6-9(8)10;2*1-2/h1,4-6H,2H3;1-2H3;1-2H2.
What are the key properties of ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene?
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene has a molecular weight of 192.28 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene is sourced from PubChem (CID 145318075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).