(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one

C9H11F3O2 — CID 98060988

IUPAC(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(14)6-4-2-1-3-5-7(6)13/h6H,1-5H2/t6-/m0/s1
InChIKeyWMDLGLZRZCXLSM-LURJTMIESA-N
MW208.18 g/mol
LogP2.27
Rot. Bonds1

About (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one

(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one (PubChem CID 98060988) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
PubChem CID98060988
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(14)6-4-2-1-3-5-7(6)13/h6H,1-5H2/t6-/m0/s1
InChIKeyWMDLGLZRZCXLSM-LURJTMIESA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.27
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

2-(2,2,2-trichloroacetyl)cycloheptan-1-one
CID 101185737
2-oxocyclodecane-1-carboxylic acid
CID 123244832
2-acetylcyclododecan-1-one
CID 4255606
2-oxocyclohexane-1-carboxylic acid;zirconium
CID 175193773
1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
CID 154092902
1-[(1S)-2-oxocyclohexyl]-10-[(1R)-2-oxocyclohexyl]decane-1,10-dione
CID 92840383
2-(2-methoxypropanoyl)cycloheptan-1-one
CID 165483764
2-benzoylcyclotridecan-1-one
CID 101422484
2-oxocyclohexane-1-carbohydrazide
CID 45084441
2-oxocyclopentane-1-carbothioic S-acid
CID 19374959
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815
1-cyclopentyl-2,2,2-trifluoroethanone
CID 15002815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one?
The IUPAC name of (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one (CID 98060988) is (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one.
What is the SMILES notation for (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one?
The canonical SMILES for (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one is O=C1CCCCC[C@@H]1C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one?
The InChIKey is WMDLGLZRZCXLSM-LURJTMIESA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)8(14)6-4-2-1-3-5-7(6)13/h6H,1-5H2/t6-/m0/s1.
What are the key properties of (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one?
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one has a molecular weight of 208.18 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one is sourced from PubChem (CID 98060988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).