(3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline

C11H11FN2S — CID 100951007

IUPAC(3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline
SMILESFC[C@H]1Cc2ccc(N=C=S)cc2CN1
InChIInChI=1S/C11H11FN2S/c12-5-11-3-8-1-2-10(14-7-15)4-9(8)6-13-11/h1-2,4,11,13H,3,5-6H2/t11-/m1/s1
InChIKeyVKQGFYVCKLGQHW-LLVKDONJSA-N
MW222.29 g/mol
LogP2.40
Rot. Bonds2

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

(3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline (PubChem CID 100951007) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline
PubChem CID100951007
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name(3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline
SMILESFC[C@H]1Cc2ccc(N=C=S)cc2CN1
InChIInChI=1S/C11H11FN2S/c12-5-11-3-8-1-2-10(14-7-15)4-9(8)6-13-11/h1-2,4,11,13H,3,5-6H2/t11-/m1/s1
InChIKeyVKQGFYVCKLGQHW-LLVKDONJSA-N
XLogP2.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline (CID 100951007) is (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline is FC[C@H]1Cc2ccc(N=C=S)cc2CN1.
What is the InChIKey of (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VKQGFYVCKLGQHW-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11FN2S/c12-5-11-3-8-1-2-10(14-7-15)4-9(8)6-13-11/h1-2,4,11,13H,3,5-6H2/t11-/m1/s1.
What are the key properties of (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
(3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 222.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(fluoromethyl)-7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 100951007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).