2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide

C12H14F3N3O2 — CID 122277358

IUPAC2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
SMILESO=C(NCCn1nc2c(cc1=O)CCCC2)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)11(20)16-5-6-18-10(19)7-8-3-1-2-4-9(8)17-18/h7H,1-6H2,(H,16,20)
InChIKeyKKTOGDNGCBDEQN-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.80
Rot. Bonds3

About 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide (PubChem CID 122277358) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
PubChem CID122277358
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
SMILESO=C(NCCn1nc2c(cc1=O)CCCC2)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)11(20)16-5-6-18-10(19)7-8-3-1-2-4-9(8)17-18/h7H,1-6H2,(H,16,20)
InChIKeyKKTOGDNGCBDEQN-UHFFFAOYSA-N
XLogP0.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide (CID 122277358) is 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide is O=C(NCCn1nc2c(cc1=O)CCCC2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?
The InChIKey is KKTOGDNGCBDEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)11(20)16-5-6-18-10(19)7-8-3-1-2-4-9(8)17-18/h7H,1-6H2,(H,16,20).
What are the key properties of 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide has a molecular weight of 289.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide is sourced from PubChem (CID 122277358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).