1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene

C13H16ClF — CID 134389889

IUPAC1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene
SMILESCc1cc(CCC2CCC2)cc(Cl)c1F
InChIInChI=1S/C13H16ClF/c1-9-7-11(8-12(14)13(9)15)6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3
InChIKeyJYBILMYJIXETBB-UHFFFAOYSA-N
MW226.72 g/mol
LogP4.52
Rot. Bonds3

About 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene

1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene (PubChem CID 134389889) has the molecular formula C13H16ClF and a molecular weight of 226.72 g/mol. Its IUPAC name is 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene
PubChem CID134389889
Molecular FormulaC13H16ClF
Molecular Weight226.72 g/mol
Exact Mass226.09
IUPAC Name1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene
SMILESCc1cc(CCC2CCC2)cc(Cl)c1F
InChIInChI=1S/C13H16ClF/c1-9-7-11(8-12(14)13(9)15)6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3
InChIKeyJYBILMYJIXETBB-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene?
The IUPAC name of 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene (CID 134389889) is 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene is Cc1cc(CCC2CCC2)cc(Cl)c1F.
What is the InChIKey of 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene?
The InChIKey is JYBILMYJIXETBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF/c1-9-7-11(8-12(14)13(9)15)6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene?
1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene has a molecular weight of 226.72 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2-cyclobutylethyl)-2-fluoro-3-methylbenzene is sourced from PubChem (CID 134389889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).