3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline

C10H11FN2O2 — CID 10584556

IUPAC3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C10H11FN2O2/c11-5-9-3-7-1-2-10(13(14)15)4-8(7)6-12-9/h1-2,4,9,12H,3,5-6H2
InChIKeyUVZIROVIMYDLKZ-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.58
Rot. Bonds2

About 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline

3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10584556) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID10584556
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C10H11FN2O2/c11-5-9-3-7-1-2-10(13(14)15)4-8(7)6-12-9/h1-2,4,9,12H,3,5-6H2
InChIKeyUVZIROVIMYDLKZ-UHFFFAOYSA-N
XLogP1.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline (CID 10584556) is 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline is O=[N+]([O-])c1ccc2c(c1)CNC(CF)C2.
What is the InChIKey of 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UVZIROVIMYDLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c11-5-9-3-7-1-2-10(13(14)15)4-8(7)6-12-9/h1-2,4,9,12H,3,5-6H2.
What are the key properties of 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 210.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10584556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).