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

C12H14F4N2O2S — CID 10471609

IUPAC(3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2/t10-/m1/s1
InChIKeyGFLULHGGFBMVRA-SNVBAGLBSA-N
MW326.32 g/mol
LogP1.51
Rot. Bonds4

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

(3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 10471609) has the molecular formula C12H14F4N2O2S and a molecular weight of 326.32 g/mol. Its IUPAC name is (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name(3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID10471609
Molecular FormulaC12H14F4N2O2S
Molecular Weight326.32 g/mol
Exact Mass326.07
IUPAC Name(3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2/t10-/m1/s1
InChIKeyGFLULHGGFBMVRA-SNVBAGLBSA-N
XLogP1.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.51
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-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 10471609) is (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2.
What is the InChIKey of (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is GFLULHGGFBMVRA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2/t10-/m1/s1.
What are the key properties of (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
(3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 326.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 10471609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).