1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane

C21H39F — CID 91450861

IUPAC1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane
SMILESC=C(CC)CCC(C)C1CCCCCCC(F)CCCCC1
InChIInChI=1S/C21H39F/c1-4-18(2)16-17-19(3)20-12-8-5-6-10-14-21(22)15-11-7-9-13-20/h19-21H,2,4-17H2,1,3H3
InChIKeyRNWCKNGJJWARLP-UHFFFAOYSA-N
MW310.54 g/mol
LogP7.63
Rot. Bonds5

About 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane

1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane (PubChem CID 91450861) has the molecular formula C21H39F and a molecular weight of 310.54 g/mol. Its IUPAC name is 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane.

Molecular Properties

Compound Name1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane
PubChem CID91450861
Molecular FormulaC21H39F
Molecular Weight310.54 g/mol
Exact Mass310.30
IUPAC Name1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane
SMILESC=C(CC)CCC(C)C1CCCCCCC(F)CCCCC1
InChIInChI=1S/C21H39F/c1-4-18(2)16-17-19(3)20-12-8-5-6-10-14-21(22)15-11-7-9-13-20/h19-21H,2,4-17H2,1,3H3
InChIKeyRNWCKNGJJWARLP-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.54
LogP ≤ 57.63
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-7-(5-methylideneheptan-2-yl)cyclotridecane?
The IUPAC name of 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane (CID 91450861) is 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane.
What is the SMILES notation for 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane?
The canonical SMILES for 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane is C=C(CC)CCC(C)C1CCCCCCC(F)CCCCC1.
What is the InChIKey of 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane?
The InChIKey is RNWCKNGJJWARLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F/c1-4-18(2)16-17-19(3)20-12-8-5-6-10-14-21(22)15-11-7-9-13-20/h19-21H,2,4-17H2,1,3H3.
What are the key properties of 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane?
1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane has a molecular weight of 310.54 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-(5-methylideneheptan-2-yl)cyclotridecane is sourced from PubChem (CID 91450861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).