1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane

C12H19F — CID 167481387

IUPAC1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane
SMILESC=CCC(C(=C)C)C1CC(C)(F)C1
InChIInChI=1S/C12H19F/c1-5-6-11(9(2)3)10-7-12(4,13)8-10/h5,10-11H,1-2,6-8H2,3-4H3
InChIKeyBPEMFKZOCMFDKE-UHFFFAOYSA-N
MW182.28 g/mol
LogP3.89
Rot. Bonds4

About 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane

1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane (PubChem CID 167481387) has the molecular formula C12H19F and a molecular weight of 182.28 g/mol. Its IUPAC name is 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane.

Molecular Properties

Compound Name1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane
PubChem CID167481387
Molecular FormulaC12H19F
Molecular Weight182.28 g/mol
Exact Mass182.15
IUPAC Name1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane
SMILESC=CCC(C(=C)C)C1CC(C)(F)C1
InChIInChI=1S/C12H19F/c1-5-6-11(9(2)3)10-7-12(4,13)8-10/h5,10-11H,1-2,6-8H2,3-4H3
InChIKeyBPEMFKZOCMFDKE-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane?
The IUPAC name of 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane (CID 167481387) is 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane.
What is the SMILES notation for 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane?
The canonical SMILES for 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane is C=CCC(C(=C)C)C1CC(C)(F)C1.
What is the InChIKey of 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane?
The InChIKey is BPEMFKZOCMFDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F/c1-5-6-11(9(2)3)10-7-12(4,13)8-10/h5,10-11H,1-2,6-8H2,3-4H3.
What are the key properties of 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane?
1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane has a molecular weight of 182.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-methyl-3-(2-methylhexa-1,5-dien-3-yl)cyclobutane is sourced from PubChem (CID 167481387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).