5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one

C11H17ClF3NO — CID 54936663

IUPAC5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
SMILESO=C(CCCCCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17ClF3NO/c12-6-2-1-5-10(17)16-7-3-4-9(8-16)11(13,14)15/h9H,1-8H2
InChIKeyDJYSFQYDPHCBNS-UHFFFAOYSA-N
MW271.71 g/mol
LogP3.20
Rot. Bonds4

About 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one

5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one (PubChem CID 54936663) has the molecular formula C11H17ClF3NO and a molecular weight of 271.71 g/mol. Its IUPAC name is 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
PubChem CID54936663
Molecular FormulaC11H17ClF3NO
Molecular Weight271.71 g/mol
Exact Mass271.10
IUPAC Name5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
SMILESO=C(CCCCCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17ClF3NO/c12-6-2-1-5-10(17)16-7-3-4-9(8-16)11(13,14)15/h9H,1-8H2
InChIKeyDJYSFQYDPHCBNS-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one (CID 54936663) is 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one is O=C(CCCCCl)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
The InChIKey is DJYSFQYDPHCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3NO/c12-6-2-1-5-10(17)16-7-3-4-9(8-16)11(13,14)15/h9H,1-8H2.
What are the key properties of 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one?
5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one has a molecular weight of 271.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 54936663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).