3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one

C14H15F3N2O2 — CID 163219089

IUPAC3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
SMILESCC(C)n1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H15F3N2O2/c1-8(2)19-12-7-9(14(15,16)17)3-4-10(12)13(21)11(18-19)5-6-20/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyIBPGINDSGCPSJR-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.53
Rot. Bonds3

About 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one

3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one (PubChem CID 163219089) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
PubChem CID163219089
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
SMILESCC(C)n1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H15F3N2O2/c1-8(2)19-12-7-9(14(15,16)17)3-4-10(12)13(21)11(18-19)5-6-20/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyIBPGINDSGCPSJR-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one (CID 163219089) is 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one is CC(C)n1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one?
The InChIKey is IBPGINDSGCPSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-8(2)19-12-7-9(14(15,16)17)3-4-10(12)13(21)11(18-19)5-6-20/h3-4,7-8,20H,5-6H2,1-2H3.
What are the key properties of 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one?
3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one has a molecular weight of 300.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one is sourced from PubChem (CID 163219089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).