2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one

C13H13F3O — CID 135004378

IUPAC2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESCC1(c2ccc(C(F)(F)F)cc2)CCCC1=O
InChIInChI=1S/C13H13F3O/c1-12(8-2-3-11(12)17)9-4-6-10(7-5-9)13(14,15)16/h4-7H,2-3,8H2,1H3
InChIKeyXLLFIBYANPIGBK-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.72
Rot. Bonds1

About 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one

2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 135004378) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID135004378
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILESCC1(c2ccc(C(F)(F)F)cc2)CCCC1=O
InChIInChI=1S/C13H13F3O/c1-12(8-2-3-11(12)17)9-4-6-10(7-5-9)13(14,15)16/h4-7H,2-3,8H2,1H3
InChIKeyXLLFIBYANPIGBK-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 135004378) is 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one is CC1(c2ccc(C(F)(F)F)cc2)CCCC1=O.
What is the InChIKey of 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is XLLFIBYANPIGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-12(8-2-3-11(12)17)9-4-6-10(7-5-9)13(14,15)16/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one?
2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 242.24 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 135004378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).