methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C11H10F3NO2 — CID 82579797

IUPACmethyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2c1cc(F)c(F)c2F
InChIInChI=1S/C11H10F3NO2/c1-17-11(16)10-6-4-7(12)9(14)8(13)5(6)2-3-15-10/h4,10,15H,2-3H2,1H3
InChIKeyMPLDJROUUPIRBS-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.46
Rot. Bonds1

About methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 82579797) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID82579797
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Namemethyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2c1cc(F)c(F)c2F
InChIInChI=1S/C11H10F3NO2/c1-17-11(16)10-6-4-7(12)9(14)8(13)5(6)2-3-15-10/h4,10,15H,2-3H2,1H3
InChIKeyMPLDJROUUPIRBS-UHFFFAOYSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579793
methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 139840356
ethyl 5-(methylamino)-1,2,3,4-tetrahydrobenzo[g]isoquinoline-1-carboxylate
CID 70624082
5-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 83891038
(3-fluoro-4-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562003
methyl (7R)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-7-carboxylate
CID 124584496
N-(3-aminooxypropyl)-5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 167988622
methyl 8-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
CID 170918020
methyl 8-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 105477375
8-fluoro-5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 69439737
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909

Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 82579797) is methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COC(=O)C1NCCc2c1cc(F)c(F)c2F.
What is the InChIKey of methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is MPLDJROUUPIRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-17-11(16)10-6-4-7(12)9(14)8(13)5(6)2-3-15-10/h4,10,15H,2-3H2,1H3.
What are the key properties of methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 245.20 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 82579797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).