1,2,2-trifluoroethyl isoquinoline-3-carboxylate

C12H8F3NO2 — CID 68871944

IUPAC1,2,2-trifluoroethyl isoquinoline-3-carboxylate
SMILESO=C(OC(F)C(F)F)c1cc2ccccc2cn1
InChIInChI=1S/C12H8F3NO2/c13-10(14)11(15)18-12(17)9-5-7-3-1-2-4-8(7)6-16-9/h1-6,10-11H
InChIKeyVNRULAVXFWGJSB-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.95
Rot. Bonds3

About 1,2,2-trifluoroethyl isoquinoline-3-carboxylate

1,2,2-trifluoroethyl isoquinoline-3-carboxylate (PubChem CID 68871944) has the molecular formula C12H8F3NO2 and a molecular weight of 255.20 g/mol. Its IUPAC name is 1,2,2-trifluoroethyl isoquinoline-3-carboxylate.

Molecular Properties

Compound Name1,2,2-trifluoroethyl isoquinoline-3-carboxylate
PubChem CID68871944
Molecular FormulaC12H8F3NO2
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Name1,2,2-trifluoroethyl isoquinoline-3-carboxylate
SMILESO=C(OC(F)C(F)F)c1cc2ccccc2cn1
InChIInChI=1S/C12H8F3NO2/c13-10(14)11(15)18-12(17)9-5-7-3-1-2-4-8(7)6-16-9/h1-6,10-11H
InChIKeyVNRULAVXFWGJSB-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Isoquinoline-3-carboxylic acid
CID 124656
Isoquinoline-1-carboxylic acid
CID 68092
Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 3-isoquinolinecarboxylate
CID 725374
Ethyl 3,4-dimethylquinoline-2-carboxylate;hydrochloride
CID 16196364
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
2-Chloro-4-fluorobenzyl picolinate
CID 2214206
Methyl quinoline-2-carboxylate
CID 421738
Fusarate
CID 1549029
2-Pyridinecarboxylic acid, 5-(phenylmethyl)-
CID 3042842
5-phenylpyridine-2-carboxylic Acid
CID 2762870

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoroethyl isoquinoline-3-carboxylate?
The IUPAC name of 1,2,2-trifluoroethyl isoquinoline-3-carboxylate (CID 68871944) is 1,2,2-trifluoroethyl isoquinoline-3-carboxylate.
What is the SMILES notation for 1,2,2-trifluoroethyl isoquinoline-3-carboxylate?
The canonical SMILES for 1,2,2-trifluoroethyl isoquinoline-3-carboxylate is O=C(OC(F)C(F)F)c1cc2ccccc2cn1.
What is the InChIKey of 1,2,2-trifluoroethyl isoquinoline-3-carboxylate?
The InChIKey is VNRULAVXFWGJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c13-10(14)11(15)18-12(17)9-5-7-3-1-2-4-8(7)6-16-9/h1-6,10-11H.
What are the key properties of 1,2,2-trifluoroethyl isoquinoline-3-carboxylate?
1,2,2-trifluoroethyl isoquinoline-3-carboxylate has a molecular weight of 255.20 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoroethyl isoquinoline-3-carboxylate is sourced from PubChem (CID 68871944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).