1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane

C12H17F — CID 155186670

IUPAC1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane
SMILESC#CCC(F)C1(C2CC(C)C2)CC1
InChIInChI=1S/C12H17F/c1-3-4-11(13)12(5-6-12)10-7-9(2)8-10/h1,9-11H,4-8H2,2H3
InChIKeyHZKVWAQAESXGQZ-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.17
Rot. Bonds3

About 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane

1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane (PubChem CID 155186670) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane.

Molecular Properties

Compound Name1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane
PubChem CID155186670
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Name1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane
SMILESC#CCC(F)C1(C2CC(C)C2)CC1
InChIInChI=1S/C12H17F/c1-3-4-11(13)12(5-6-12)10-7-9(2)8-10/h1,9-11H,4-8H2,2H3
InChIKeyHZKVWAQAESXGQZ-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane?
The IUPAC name of 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane (CID 155186670) is 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane.
What is the SMILES notation for 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane?
The canonical SMILES for 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane is C#CCC(F)C1(C2CC(C)C2)CC1.
What is the InChIKey of 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane?
The InChIKey is HZKVWAQAESXGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F/c1-3-4-11(13)12(5-6-12)10-7-9(2)8-10/h1,9-11H,4-8H2,2H3.
What are the key properties of 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane?
1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane has a molecular weight of 180.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane is sourced from PubChem (CID 155186670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).