2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone

C16H17ClF3NO4 — CID 163318390

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc2c(cc1Cl)OCCO2)N1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C16H17ClF3NO4/c17-12-9-14-13(23-5-6-24-14)7-10(12)8-15(22)21-3-1-11(2-4-21)25-16(18,19)20/h7,9,11H,1-6,8H2
InChIKeyNXOUETOAOIEKKO-UHFFFAOYSA-N
MW379.76 g/mol
LogP3.18
Rot. Bonds3

About 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone (PubChem CID 163318390) has the molecular formula C16H17ClF3NO4 and a molecular weight of 379.76 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone
PubChem CID163318390
Molecular FormulaC16H17ClF3NO4
Molecular Weight379.76 g/mol
Exact Mass379.08
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc2c(cc1Cl)OCCO2)N1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C16H17ClF3NO4/c17-12-9-14-13(23-5-6-24-14)7-10(12)8-15(22)21-3-1-11(2-4-21)25-16(18,19)20/h7,9,11H,1-6,8H2
InChIKeyNXOUETOAOIEKKO-UHFFFAOYSA-N
XLogP3.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone (CID 163318390) is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone is O=C(Cc1cc2c(cc1Cl)OCCO2)N1CCC(OC(F)(F)F)CC1.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone?
The InChIKey is NXOUETOAOIEKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO4/c17-12-9-14-13(23-5-6-24-14)7-10(12)8-15(22)21-3-1-11(2-4-21)25-16(18,19)20/h7,9,11H,1-6,8H2.
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone?
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone has a molecular weight of 379.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 163318390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).