2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde

C12H10F3NO2 — CID 88921890

IUPAC2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde
SMILESCOC1(C(F)(F)F)Nc2ccccc2C=C1C=O
InChIInChI=1S/C12H10F3NO2/c1-18-11(12(13,14)15)9(7-17)6-8-4-2-3-5-10(8)16-11/h2-7,16H,1H3
InChIKeyKBMMVPLRGASHAI-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.60
Rot. Bonds2

About 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde

2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde (PubChem CID 88921890) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde
PubChem CID88921890
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde
SMILESCOC1(C(F)(F)F)Nc2ccccc2C=C1C=O
InChIInChI=1S/C12H10F3NO2/c1-18-11(12(13,14)15)9(7-17)6-8-4-2-3-5-10(8)16-11/h2-7,16H,1H3
InChIKeyKBMMVPLRGASHAI-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.60
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 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde?
The IUPAC name of 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde (CID 88921890) is 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde is COC1(C(F)(F)F)Nc2ccccc2C=C1C=O.
What is the InChIKey of 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde?
The InChIKey is KBMMVPLRGASHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-18-11(12(13,14)15)9(7-17)6-8-4-2-3-5-10(8)16-11/h2-7,16H,1H3.
What are the key properties of 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde?
2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde has a molecular weight of 257.21 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 88921890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).