1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide

C16H22BrF2NO2 — CID 15945152

IUPAC1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide
SMILESBr.CC1CC(C)CN(CC(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H21F2NO2.BrH/c1-11-7-12(2)9-19(8-11)10-15(20)13-3-5-14(6-4-13)21-16(17)18;/h3-6,11-12,16H,7-10H2,1-2H3;1H
InChIKeyQGVUCACYNMACMS-UHFFFAOYSA-N
MW378.26 g/mol
LogP4.03
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide

1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide (PubChem CID 15945152) has the molecular formula C16H22BrF2NO2 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide
PubChem CID15945152
Molecular FormulaC16H22BrF2NO2
Molecular Weight378.26 g/mol
Exact Mass377.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide
SMILESBr.CC1CC(C)CN(CC(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H21F2NO2.BrH/c1-11-7-12(2)9-19(8-11)10-15(20)13-3-5-14(6-4-13)21-16(17)18;/h3-6,11-12,16H,7-10H2,1-2H3;1H
InChIKeyQGVUCACYNMACMS-UHFFFAOYSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide (CID 15945152) is 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide is Br.CC1CC(C)CN(CC(=O)c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide?
The InChIKey is QGVUCACYNMACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2.BrH/c1-11-7-12(2)9-19(8-11)10-15(20)13-3-5-14(6-4-13)21-16(17)18;/h3-6,11-12,16H,7-10H2,1-2H3;1H.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide?
1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide has a molecular weight of 378.26 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethylpiperidin-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 15945152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).