(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone

C15H17F3INO — CID 172648501

IUPAC(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)CCN(C(=O)c2cc(I)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3INO/c1-14(2)3-5-20(6-4-14)13(21)10-7-11(15(16,17)18)9-12(19)8-10/h7-9H,3-6H2,1-2H3
InChIKeyAYSCKWQHBHVWPQ-UHFFFAOYSA-N
MW411.21 g/mol
LogP4.57
Rot. Bonds1

About (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone

(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone (PubChem CID 172648501) has the molecular formula C15H17F3INO and a molecular weight of 411.21 g/mol. Its IUPAC name is (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone
PubChem CID172648501
Molecular FormulaC15H17F3INO
Molecular Weight411.21 g/mol
Exact Mass411.03
IUPAC Name(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)CCN(C(=O)c2cc(I)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3INO/c1-14(2)3-5-20(6-4-14)13(21)10-7-11(15(16,17)18)9-12(19)8-10/h7-9H,3-6H2,1-2H3
InChIKeyAYSCKWQHBHVWPQ-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone (CID 172648501) is (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone is CC1(C)CCN(C(=O)c2cc(I)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is AYSCKWQHBHVWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3INO/c1-14(2)3-5-20(6-4-14)13(21)10-7-11(15(16,17)18)9-12(19)8-10/h7-9H,3-6H2,1-2H3.
What are the key properties of (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone?
(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 411.21 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 172648501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).