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

C11H14FNO2S — CID 100950995

IUPAC(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C11H14FNO2S/c1-16(14,15)11-3-2-8-4-10(6-12)13-7-9(8)5-11/h2-3,5,10,13H,4,6-7H2,1H3/t10-/m1/s1
InChIKeySQNBJAXUYRWSKN-SNVBAGLBSA-N
MW243.30 g/mol
LogP1.07
Rot. Bonds2

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

(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 100950995) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID100950995
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C11H14FNO2S/c1-16(14,15)11-3-2-8-4-10(6-12)13-7-9(8)5-11/h2-3,5,10,13H,4,6-7H2,1H3/t10-/m1/s1
InChIKeySQNBJAXUYRWSKN-SNVBAGLBSA-N
XLogP1.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline (CID 100950995) is (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2.
What is the InChIKey of (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SQNBJAXUYRWSKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-16(14,15)11-3-2-8-4-10(6-12)13-7-9(8)5-11/h2-3,5,10,13H,4,6-7H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 243.30 g/mol, XLogP of 1.07, 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-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 100950995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).