1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride

C8H11ClF3NO — CID 169075085

IUPAC1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride
SMILESCN1CCC(C(=O)Cl)CC1C(F)(F)F
InChIInChI=1S/C8H11ClF3NO/c1-13-3-2-5(7(9)14)4-6(13)8(10,11)12/h5-6H,2-4H2,1H3
InChIKeyAAFGELWHOBAETH-UHFFFAOYSA-N
MW229.63 g/mol
LogP2.02
Rot. Bonds1

About 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride

1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride (PubChem CID 169075085) has the molecular formula C8H11ClF3NO and a molecular weight of 229.63 g/mol. Its IUPAC name is 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride
PubChem CID169075085
Molecular FormulaC8H11ClF3NO
Molecular Weight229.63 g/mol
Exact Mass229.05
IUPAC Name1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride
SMILESCN1CCC(C(=O)Cl)CC1C(F)(F)F
InChIInChI=1S/C8H11ClF3NO/c1-13-3-2-5(7(9)14)4-6(13)8(10,11)12/h5-6H,2-4H2,1H3
InChIKeyAAFGELWHOBAETH-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride?
The IUPAC name of 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride (CID 169075085) is 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride.
What is the SMILES notation for 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride?
The canonical SMILES for 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride is CN1CCC(C(=O)Cl)CC1C(F)(F)F.
What is the InChIKey of 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride?
The InChIKey is AAFGELWHOBAETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO/c1-13-3-2-5(7(9)14)4-6(13)8(10,11)12/h5-6H,2-4H2,1H3.
What are the key properties of 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride?
1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride has a molecular weight of 229.63 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(trifluoromethyl)piperidine-4-carbonyl chloride is sourced from PubChem (CID 169075085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).