[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C15H17ClF3NO — CID 106839086

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(Cl)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3NO/c1-10(16)11-5-7-20(8-6-11)14(21)12-3-2-4-13(9-12)15(17,18)19/h2-4,9-11H,5-8H2,1H3
InChIKeyJFUOQADFEWGRFU-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.18
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 106839086) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID106839086
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(Cl)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3NO/c1-10(16)11-5-7-20(8-6-11)14(21)12-3-2-4-13(9-12)15(17,18)19/h2-4,9-11H,5-8H2,1H3
InChIKeyJFUOQADFEWGRFU-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-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111470248
3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 103925973
[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729122
1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione
CID 56855701
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 106838854
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 106839086) is [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CC(Cl)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is JFUOQADFEWGRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-10(16)11-5-7-20(8-6-11)14(21)12-3-2-4-13(9-12)15(17,18)19/h2-4,9-11H,5-8H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(1-chloroethyl)piperidin-1-yl]-[3-(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]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 106839086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).