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

C15H23ClF3NO — CID 106838876

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCC(Cl)C1CCN(C(=O)C2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C15H23ClF3NO/c1-10(16)11-6-8-20(9-7-11)14(21)12-4-2-3-5-13(12)15(17,18)19/h10-13H,2-9H2,1H3
InChIKeyLMGXYEFOLZIQNF-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.22
Rot. Bonds2

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

[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 106838876) has the molecular formula C15H23ClF3NO and a molecular weight of 325.80 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID106838876
Molecular FormulaC15H23ClF3NO
Molecular Weight325.80 g/mol
Exact Mass325.14
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCC(Cl)C1CCN(C(=O)C2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C15H23ClF3NO/c1-10(16)11-6-8-20(9-7-11)14(21)12-4-2-3-5-13(12)15(17,18)19/h10-13H,2-9H2,1H3
InChIKeyLMGXYEFOLZIQNF-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.22
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

(2-Ethyl-4-fluorocyclohexyl)-piperidin-1-ylmethanone
CID 123189212
[2-(1,1-Difluoroethyl)-4-fluorocyclohexyl]-piperidin-1-ylmethanone
CID 123326774
(4,4-Difluorocyclohexyl)-(3-propan-2-ylpiperidin-1-yl)methanone
CID 127985948
[(1S)-2-fluoro-6-methylcyclohexyl]-piperidin-1-ylmethanone
CID 135171451
(2-Fluoro-6-methylcyclohexyl)-piperidin-1-ylmethanone
CID 167114460
9-Chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(3-methylpiperidin-1-yl)nonan-1-one
CID 4416552
9-Chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one
CID 4668863
[2-(2-Chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 81932542
[2-(2-Chloroethyl)piperidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932543
[3-(2-Chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 81932546
[3-(2-Chloroethyl)piperidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932573
N-(2-chloroethyl)-4,4-difluoro-N-propylcyclohexane-1-carboxamide
CID 81933531

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (CID 106838876) is [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]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)cyclohexyl]methanone?
The InChIKey is LMGXYEFOLZIQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClF3NO/c1-10(16)11-6-8-20(9-7-11)14(21)12-4-2-3-5-13(12)15(17,18)19/h10-13H,2-9H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 325.80 g/mol, XLogP of 4.22, 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)cyclohexyl]methanone is sourced from PubChem (CID 106838876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).