2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one

C14H10F6O2 — CID 71502066

IUPAC2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one
SMILESO=C1CCCC1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)12(22)10-2-1-3-11(10)21/h4-6,10H,1-3H2
InChIKeyVVMKXJWMPVQZFR-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.28
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one

2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one (PubChem CID 71502066) has the molecular formula C14H10F6O2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one
PubChem CID71502066
Molecular FormulaC14H10F6O2
Molecular Weight324.22 g/mol
Exact Mass324.06
IUPAC Name2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one
SMILESO=C1CCCC1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)12(22)10-2-1-3-11(10)21/h4-6,10H,1-3H2
InChIKeyVVMKXJWMPVQZFR-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939629
(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one
CID 53348860
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939633
cyclopropyl-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 168950566
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
2-benzoylcyclotridecan-1-one
CID 101422484
2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one
CID 154083856
2-(pyridine-4-carbonyl)cyclohexan-1-one
CID 10560075
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
CID 102316755
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone
CID 90020499

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one (CID 71502066) is 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one is O=C1CCCC1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one?
The InChIKey is VVMKXJWMPVQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)12(22)10-2-1-3-11(10)21/h4-6,10H,1-3H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one?
2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one has a molecular weight of 324.22 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one is sourced from PubChem (CID 71502066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).