(R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide

C12H15F3INOS — CID 150795926

IUPAC(R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide
SMILESCC(C)[S@@](=O)N(C)[C@@H](c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C12H15F3INOS/c1-8(2)19(18)17(3)11(12(13,14)15)9-4-6-10(16)7-5-9/h4-8,11H,1-3H3/t11-,19+/m0/s1
InChIKeyKEVHPYSIOYQATO-JEOXALJRSA-N
MW405.22 g/mol
LogP3.90
Rot. Bonds4

About (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide

(R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide (PubChem CID 150795926) has the molecular formula C12H15F3INOS and a molecular weight of 405.22 g/mol. Its IUPAC name is (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide
PubChem CID150795926
Molecular FormulaC12H15F3INOS
Molecular Weight405.22 g/mol
Exact Mass404.99
IUPAC Name(R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide
SMILESCC(C)[S@@](=O)N(C)[C@@H](c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C12H15F3INOS/c1-8(2)19(18)17(3)11(12(13,14)15)9-4-6-10(16)7-5-9/h4-8,11H,1-3H3/t11-,19+/m0/s1
InChIKeyKEVHPYSIOYQATO-JEOXALJRSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide?
The IUPAC name of (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide (CID 150795926) is (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide?
The canonical SMILES for (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide is CC(C)[S@@](=O)N(C)[C@@H](c1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide?
The InChIKey is KEVHPYSIOYQATO-JEOXALJRSA-N. The full InChI is InChI=1S/C12H15F3INOS/c1-8(2)19(18)17(3)11(12(13,14)15)9-4-6-10(16)7-5-9/h4-8,11H,1-3H3/t11-,19+/m0/s1.
What are the key properties of (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide?
(R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide has a molecular weight of 405.22 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide is sourced from PubChem (CID 150795926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).