6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride

C12H7ClF3NO3 — CID 54525795

IUPAC6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride
SMILESCOc1ccc2[nH]c(C(F)(F)F)c(C(=O)Cl)c(=O)c2c1
InChIInChI=1S/C12H7ClF3NO3/c1-20-5-2-3-7-6(4-5)9(18)8(11(13)19)10(17-7)12(14,15)16/h2-4H,1H3,(H,17,18)
InChIKeyYTACPUVRBDMYSU-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.93
Rot. Bonds2

About 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride

6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride (PubChem CID 54525795) has the molecular formula C12H7ClF3NO3 and a molecular weight of 305.64 g/mol. Its IUPAC name is 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride.

Molecular Properties

Compound Name6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride
PubChem CID54525795
Molecular FormulaC12H7ClF3NO3
Molecular Weight305.64 g/mol
Exact Mass305.01
IUPAC Name6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride
SMILESCOc1ccc2[nH]c(C(F)(F)F)c(C(=O)Cl)c(=O)c2c1
InChIInChI=1S/C12H7ClF3NO3/c1-20-5-2-3-7-6(4-5)9(18)8(11(13)19)10(17-7)12(14,15)16/h2-4H,1H3,(H,17,18)
InChIKeyYTACPUVRBDMYSU-UHFFFAOYSA-N
XLogP2.93
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile
CID 949523
3-acetyl-6-methoxy-2-methyl-1H-quinolin-4-one
CID 139937848
2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride
CID 18476333
2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanol
CID 84637571
6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoacetyl chloride
CID 11218944
3,4-dichloro-6-methoxy-1H-quinolin-2-one
CID 110272519
2-methoxy-7-methyl-10H-acridin-9-one
CID 24773760
3-amino-6-methoxy-2-methyl-1H-quinolin-4-one
CID 91619118
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
3-amino-6-methoxy-2-oxo-1H-quinoline-4-carboxylic acid
CID 115039979
3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile
CID 84640649

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride?
The IUPAC name of 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride (CID 54525795) is 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride.
What is the SMILES notation for 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride?
The canonical SMILES for 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride is COc1ccc2[nH]c(C(F)(F)F)c(C(=O)Cl)c(=O)c2c1.
What is the InChIKey of 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride?
The InChIKey is YTACPUVRBDMYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO3/c1-20-5-2-3-7-6(4-5)9(18)8(11(13)19)10(17-7)12(14,15)16/h2-4H,1H3,(H,17,18).
What are the key properties of 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride?
6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride has a molecular weight of 305.64 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbonyl chloride is sourced from PubChem (CID 54525795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).