6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline

C16H14F3NO — CID 106543754

IUPAC6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1ccc(F)c(F)c1F
InChIInChI=1S/C16H14F3NO/c1-21-10-2-3-11-9(8-10)6-7-20-16(11)12-4-5-13(17)15(19)14(12)18/h2-5,8,16,20H,6-7H2,1H3
InChIKeyPSWPMHYSUDUQPW-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.35
Rot. Bonds2

About 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline

6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 106543754) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID106543754
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC Name6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1ccc(F)c(F)c1F
InChIInChI=1S/C16H14F3NO/c1-21-10-2-3-11-9(8-10)6-7-20-16(11)12-4-5-13(17)15(19)14(12)18/h2-5,8,16,20H,6-7H2,1H3
InChIKeyPSWPMHYSUDUQPW-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-naphthalen-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 4019885
1-(5-chloro-2-methoxy-3-methylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3965656
6-methoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3623232
6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-ol;hydrochloride
CID 90423697
6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
CID 102340504
2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)quinoline
CID 4317391
1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3261795
6-methoxy-1-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
CID 3471481
(1S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 7010656
7-methoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 106543720
1-[3-[(4-chlorophenyl)methoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5023309
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline (CID 106543754) is 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline is COc1ccc2c(c1)CCNC2c1ccc(F)c(F)c1F.
What is the InChIKey of 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PSWPMHYSUDUQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO/c1-21-10-2-3-11-9(8-10)6-7-20-16(11)12-4-5-13(17)15(19)14(12)18/h2-5,8,16,20H,6-7H2,1H3.
What are the key properties of 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline?
6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 293.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 106543754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).