[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C15H17ClF3NO — CID 106838854

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCC(Cl)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H17ClF3NO/c1-10(16)11-6-8-20(9-7-11)14(21)12-4-2-3-5-13(12)15(17,18)19/h2-5,10-11H,6-9H2,1H3
InChIKeyHCLUFLMDGDBAOR-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.18
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 106838854) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID106838854
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCC(Cl)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H17ClF3NO/c1-10(16)11-6-8-20(9-7-11)14(21)12-4-2-3-5-13(12)15(17,18)19/h2-5,10-11H,6-9H2,1H3
InChIKeyHCLUFLMDGDBAOR-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.18
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

(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 91833292
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 172646296
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 106838854) is [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is CC(Cl)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is HCLUFLMDGDBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-10(16)11-6-8-20(9-7-11)14(21)12-4-2-3-5-13(12)15(17,18)19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 319.75 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 106838854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).