2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C14H14F3NO3 — CID 104557683

IUPAC2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)6-4-12(19)18-7-5-10-9(8-18)2-1-3-11(10)13(20)21/h1-3H,4-8H2,(H,20,21)
InChIKeyXQQJJNSAEPAKRW-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.61
Rot. Bonds3

About 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557683) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557683
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)6-4-12(19)18-7-5-10-9(8-18)2-1-3-11(10)13(20)21/h1-3H,4-8H2,(H,20,21)
InChIKeyXQQJJNSAEPAKRW-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557339
2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559249

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557683) is 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(C(=O)CCC(F)(F)F)C2.
What is the InChIKey of 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is XQQJJNSAEPAKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)6-4-12(19)18-7-5-10-9(8-18)2-1-3-11(10)13(20)21/h1-3H,4-8H2,(H,20,21).
What are the key properties of 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).