1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid

C12H10F3NO3 — CID 60759910

IUPAC1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCN2C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-5-1-2-7-6-8(10(17)18)3-4-9(7)16/h3-4,6H,1-2,5H2,(H,17,18)
InChIKeyCXPZYWXPXGUNPL-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.23
Rot. Bonds1

About 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 60759910) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID60759910
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCN2C(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-5-1-2-7-6-8(10(17)18)3-4-9(7)16/h3-4,6H,1-2,5H2,(H,17,18)
InChIKeyCXPZYWXPXGUNPL-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxy-2-methylpropanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 103018179
1-[2-(ethylamino)-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 62834215
ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
CID 143531326
4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 95412014
1-(2-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43325464
1-[2-(methylamino)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 62638451
1-[1-(aminomethyl)cyclobutanecarbonyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 115448262
1-(pyrrolidine-2-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157415
1-(piperidine-1-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61181121
1-(2-bromofuran-3-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 106850894
1-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43325444
1-[(E)-2-methylpent-2-enoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43325445

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 60759910) is 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCCN2C(=O)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is CXPZYWXPXGUNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-5-1-2-7-6-8(10(17)18)3-4-9(7)16/h3-4,6H,1-2,5H2,(H,17,18).
What are the key properties of 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 60759910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).