4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one

C11H15ClF3NO — CID 168688457

IUPAC4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15ClF3NO/c12-8-5-10(17)16(6-8)9-3-1-7(2-4-9)11(13,14)15/h7-9H,1-6H2
InChIKeyZKUBWIOPGCKGJQ-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.95
Rot. Bonds1

About 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one

4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one (PubChem CID 168688457) has the molecular formula C11H15ClF3NO and a molecular weight of 269.69 g/mol. Its IUPAC name is 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
PubChem CID168688457
Molecular FormulaC11H15ClF3NO
Molecular Weight269.69 g/mol
Exact Mass269.08
IUPAC Name4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15ClF3NO/c12-8-5-10(17)16(6-8)9-3-1-7(2-4-9)11(13,14)15/h7-9H,1-6H2
InChIKeyZKUBWIOPGCKGJQ-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 168691287
4-amino-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168700059
4-chloro-1-cyclohexylpyrrolidin-2-one
CID 168688489
4-(aminomethyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168660113
4-ethenyl-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168685129
4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 168687301
4-chloro-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168687046
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
1-[(1S,2S)-2-aminocyclohexyl]-4-chloropyrrolidin-2-one
CID 168686792
1-(4-aminocyclohexyl)-4-hydroxypyrrolidin-2-one
CID 168702823
(3S)-1-cyclopropyl-N-(3-hydroxy-2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 95129510
(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 29451208

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one (CID 168688457) is 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one is O=C1CC(Cl)CN1C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one?
The InChIKey is ZKUBWIOPGCKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3NO/c12-8-5-10(17)16(6-8)9-3-1-7(2-4-9)11(13,14)15/h7-9H,1-6H2.
What are the key properties of 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one?
4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one has a molecular weight of 269.69 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 168688457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).