1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one

C17H17ClF3NO — CID 166143881

IUPAC1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one
SMILESCCC#CC(=O)N1CCCC(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C17H17ClF3NO/c1-2-3-6-16(23)22-9-4-5-13(11-22)12-7-8-14(15(18)10-12)17(19,20)21/h7-8,10,13H,2,4-5,9,11H2,1H3
InChIKeyOGLNNKFEYVKEAY-UHFFFAOYSA-N
MW343.78 g/mol
LogP4.48
Rot. Bonds1

About 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one

1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one (PubChem CID 166143881) has the molecular formula C17H17ClF3NO and a molecular weight of 343.78 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one
PubChem CID166143881
Molecular FormulaC17H17ClF3NO
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Name1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one
SMILESCCC#CC(=O)N1CCCC(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C17H17ClF3NO/c1-2-3-6-16(23)22-9-4-5-13(11-22)12-7-8-14(15(18)10-12)17(19,20)21/h7-8,10,13H,2,4-5,9,11H2,1H3
InChIKeyOGLNNKFEYVKEAY-UHFFFAOYSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one?
The IUPAC name of 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one (CID 166143881) is 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one.
What is the SMILES notation for 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one?
The canonical SMILES for 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one is CCC#CC(=O)N1CCCC(c2ccc(C(F)(F)F)c(Cl)c2)C1.
What is the InChIKey of 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one?
The InChIKey is OGLNNKFEYVKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO/c1-2-3-6-16(23)22-9-4-5-13(11-22)12-7-8-14(15(18)10-12)17(19,20)21/h7-8,10,13H,2,4-5,9,11H2,1H3.
What are the key properties of 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one?
1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one has a molecular weight of 343.78 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-4-(trifluoromethyl)phenyl]piperidin-1-yl]pent-2-yn-1-one is sourced from PubChem (CID 166143881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).