1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene

C11H13F — CID 143106967

IUPAC1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(C#CF)CC1
InChIInChI=1S/C11H13F/c1-2-3-10-4-6-11(7-5-10)8-9-12/h4,6H,2-3,5,7H2,1H3
InChIKeyYZQJEVNJGOSTAX-UHFFFAOYSA-N
MW164.22 g/mol
LogP3.36
Rot. Bonds2

About 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene

1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene (PubChem CID 143106967) has the molecular formula C11H13F and a molecular weight of 164.22 g/mol. Its IUPAC name is 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene
PubChem CID143106967
Molecular FormulaC11H13F
Molecular Weight164.22 g/mol
Exact Mass164.10
IUPAC Name1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=C(C#CF)CC1
InChIInChI=1S/C11H13F/c1-2-3-10-4-6-11(7-5-10)8-9-12/h4,6H,2-3,5,7H2,1H3
InChIKeyYZQJEVNJGOSTAX-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.22
LogP ≤ 53.36
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

1-fluoro-4-propylcyclohexa-1,3-diene
CID 89167431
4-propylcyclohexa-1,3-dien-1-ol
CID 129018446
1,4-dipropylcyclopenta-1,3-diene
CID 19391248
1-ethyl-4-ethynylcyclohexa-1,3-diene
CID 163565857
1-methyl-4-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
CID 123323176
3-ethyl-7-propyl-1,2,5,6-tetrahydronaphthalene
CID 123379197
1-ethyl-4-propylcyclopenta-1,3-diene
CID 139667468
1-methyl-4-propylcyclopenta-1,3-diene
CID 18798459
1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 89161594
1-(4-propylcyclohexa-1,3-dien-1-yl)sulfanylpiperidin-4-amine
CID 143457440
ethane;2-(4-fluorocyclohexa-1,3-dien-1-yl)ethanamine
CID 143299864
5-propylcyclohexa-2,4-diene-1-thione
CID 173348425

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene?
The IUPAC name of 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene (CID 143106967) is 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene?
The canonical SMILES for 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene is CCCC1=CC=C(C#CF)CC1.
What is the InChIKey of 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene?
The InChIKey is YZQJEVNJGOSTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F/c1-2-3-10-4-6-11(7-5-10)8-9-12/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene?
1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene has a molecular weight of 164.22 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene is sourced from PubChem (CID 143106967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).