4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

C10H15ClF3NO — CID 63308031

IUPAC4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H15ClF3NO/c11-5-1-4-9(16)15-6-2-3-8(7-15)10(12,13)14/h8H,1-7H2
InChIKeyUYGLIISZUORENC-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.81
Rot. Bonds3

About 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 63308031) has the molecular formula C10H15ClF3NO and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID63308031
Molecular FormulaC10H15ClF3NO
Molecular Weight257.68 g/mol
Exact Mass257.08
IUPAC Name4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H15ClF3NO/c11-5-1-4-9(16)15-6-2-3-8(7-15)10(12,13)14/h8H,1-7H2
InChIKeyUYGLIISZUORENC-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 63308031) is 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is O=C(CCCCl)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is UYGLIISZUORENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3NO/c11-5-1-4-9(16)15-6-2-3-8(7-15)10(12,13)14/h8H,1-7H2.
What are the key properties of 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one has a molecular weight of 257.68 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 63308031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).