ethane;1-ethenyl-2-ethynyl-4-fluorobenzene

C12H13F — CID 177230822

IUPACethane;1-ethenyl-2-ethynyl-4-fluorobenzene
SMILESC#Cc1cc(F)ccc1C=C.CC
InChIInChI=1S/C10H7F.C2H6/c1-3-8-5-6-10(11)7-9(8)4-2;1-2/h2-3,5-7H,1H2;1-2H3
InChIKeyUDOZNSBRUYCZAO-UHFFFAOYSA-N
MW176.23 g/mol
LogP3.48
Rot. Bonds1

About ethane;1-ethenyl-2-ethynyl-4-fluorobenzene

ethane;1-ethenyl-2-ethynyl-4-fluorobenzene (PubChem CID 177230822) has the molecular formula C12H13F and a molecular weight of 176.23 g/mol. Its IUPAC name is ethane;1-ethenyl-2-ethynyl-4-fluorobenzene.

Molecular Properties

Compound Nameethane;1-ethenyl-2-ethynyl-4-fluorobenzene
PubChem CID177230822
Molecular FormulaC12H13F
Molecular Weight176.23 g/mol
Exact Mass176.10
IUPAC Nameethane;1-ethenyl-2-ethynyl-4-fluorobenzene
SMILESC#Cc1cc(F)ccc1C=C.CC
InChIInChI=1S/C10H7F.C2H6/c1-3-8-5-6-10(11)7-9(8)4-2;1-2/h2-3,5-7H,1H2;1-2H3
InChIKeyUDOZNSBRUYCZAO-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-4-fluorobenzonitrile
CID 59556337
1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene
CID 132517082
1-(2-ethynyl-4-fluorophenyl)-N-methylmethanamine
CID 130535155
(2-ethenyl-5-fluorophenyl)methanamine
CID 59132022
2-chloro-1-ethynyl-4-fluorobenzene
CID 14747550
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
ethane;1-ethenyl-4-fluorobenzene
CID 143529924
1-ethynyl-4-fluoro-2-(methoxymethyl)benzene
CID 143664546
2-ethenyl-4-fluoro-1-propan-2-yloxybenzene
CID 25197210
(2-ethenyl-4-fluorophenyl)methanol
CID 118307012
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
CID 145318075
2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene
CID 153376187

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenyl-2-ethynyl-4-fluorobenzene?
The IUPAC name of ethane;1-ethenyl-2-ethynyl-4-fluorobenzene (CID 177230822) is ethane;1-ethenyl-2-ethynyl-4-fluorobenzene.
What is the SMILES notation for ethane;1-ethenyl-2-ethynyl-4-fluorobenzene?
The canonical SMILES for ethane;1-ethenyl-2-ethynyl-4-fluorobenzene is C#Cc1cc(F)ccc1C=C.CC.
What is the InChIKey of ethane;1-ethenyl-2-ethynyl-4-fluorobenzene?
The InChIKey is UDOZNSBRUYCZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F.C2H6/c1-3-8-5-6-10(11)7-9(8)4-2;1-2/h2-3,5-7H,1H2;1-2H3.
What are the key properties of ethane;1-ethenyl-2-ethynyl-4-fluorobenzene?
ethane;1-ethenyl-2-ethynyl-4-fluorobenzene has a molecular weight of 176.23 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenyl-2-ethynyl-4-fluorobenzene is sourced from PubChem (CID 177230822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).