(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C13H16F4N2O2S — CID 11349402

IUPAC(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
InChIKeyBBUDQLKRZPRPFD-LLVKDONJSA-N
MW340.34 g/mol
LogP1.90
Rot. Bonds5

About (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11349402) has the molecular formula C13H16F4N2O2S and a molecular weight of 340.34 g/mol. Its IUPAC name is (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11349402
Molecular FormulaC13H16F4N2O2S
Molecular Weight340.34 g/mol
Exact Mass340.09
IUPAC Name(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
InChIKeyBBUDQLKRZPRPFD-LLVKDONJSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11349402) is (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2.
What is the InChIKey of (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is BBUDQLKRZPRPFD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1.
What are the key properties of (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 340.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11349402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).