2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide

C16H19F5N2O — CID 167460322

IUPAC2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide
SMILESO=C(N(CCF)C1CCNC(C2=CC=CCC(F)=C2)C1)C(F)(F)F
InChIInChI=1S/C16H19F5N2O/c17-6-8-23(15(24)16(19,20)21)13-5-7-22-14(10-13)11-3-1-2-4-12(18)9-11/h1-3,9,13-14,22H,4-8,10H2
InChIKeyFUMQTKNHAJDYBR-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.21
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide

2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide (PubChem CID 167460322) has the molecular formula C16H19F5N2O and a molecular weight of 350.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide
PubChem CID167460322
Molecular FormulaC16H19F5N2O
Molecular Weight350.33 g/mol
Exact Mass350.14
IUPAC Name2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide
SMILESO=C(N(CCF)C1CCNC(C2=CC=CCC(F)=C2)C1)C(F)(F)F
InChIInChI=1S/C16H19F5N2O/c17-6-8-23(15(24)16(19,20)21)13-5-7-22-14(10-13)11-3-1-2-4-12(18)9-11/h1-3,9,13-14,22H,4-8,10H2
InChIKeyFUMQTKNHAJDYBR-UHFFFAOYSA-N
XLogP3.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide (CID 167460322) is 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide is O=C(N(CCF)C1CCNC(C2=CC=CCC(F)=C2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide?
The InChIKey is FUMQTKNHAJDYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5N2O/c17-6-8-23(15(24)16(19,20)21)13-5-7-22-14(10-13)11-3-1-2-4-12(18)9-11/h1-3,9,13-14,22H,4-8,10H2.
What are the key properties of 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide?
2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide has a molecular weight of 350.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(6-fluorocyclohepta-1,3,6-trien-1-yl)piperidin-4-yl]-N-(2-fluoroethyl)acetamide is sourced from PubChem (CID 167460322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).