3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one

C12H12ClFO — CID 103050383

IUPAC3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one
SMILESO=C1CCC(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H12ClFO/c13-10-2-4-12(14)9(7-10)5-8-1-3-11(15)6-8/h2,4,7-8H,1,3,5-6H2
InChIKeyYECAMRHFZMBJSA-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.39
Rot. Bonds2

About 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one

3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one (PubChem CID 103050383) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one
PubChem CID103050383
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one
SMILESO=C1CCC(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H12ClFO/c13-10-2-4-12(14)9(7-10)5-8-1-3-11(15)6-8/h2,4,7-8H,1,3,5-6H2
InChIKeyYECAMRHFZMBJSA-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one (CID 103050383) is 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one is O=C1CCC(Cc2cc(Cl)ccc2F)C1.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one?
The InChIKey is YECAMRHFZMBJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c13-10-2-4-12(14)9(7-10)5-8-1-3-11(15)6-8/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one?
3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one has a molecular weight of 226.68 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one is sourced from PubChem (CID 103050383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).