1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde

C15H13F3N2O2 — CID 22279263

IUPAC1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)12-7-14(22)19-13-4-3-9(6-11(12)13)20-5-1-2-10(20)8-21/h3-4,6-8,10H,1-2,5H2,(H,19,22)
InChIKeyIXVBURMEBNARFI-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.71
Rot. Bonds2

About 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde

1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde (PubChem CID 22279263) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde
PubChem CID22279263
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)12-7-14(22)19-13-4-3-9(6-11(12)13)20-5-1-2-10(20)8-21/h3-4,6-8,10H,1-2,5H2,(H,19,22)
InChIKeyIXVBURMEBNARFI-UHFFFAOYSA-N
XLogP2.71
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde (CID 22279263) is 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde is O=CC1CCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde?
The InChIKey is IXVBURMEBNARFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)12-7-14(22)19-13-4-3-9(6-11(12)13)20-5-1-2-10(20)8-21/h3-4,6-8,10H,1-2,5H2,(H,19,22).
What are the key properties of 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde?
1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde has a molecular weight of 310.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22279263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).