2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide

C19H20F3NOS — CID 87173049

IUPAC2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H20F3NOS/c1-13(23-25(24)18(2,3)4)15-6-5-7-16(12-15)14-8-10-17(11-9-14)19(20,21)22/h5-12H,1-4H3
InChIKeyVWAWZMCCUHHQCO-UHFFFAOYSA-N
MW367.44 g/mol
LogP5.64
Rot. Bonds3

About 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide

2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide (PubChem CID 87173049) has the molecular formula C19H20F3NOS and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
PubChem CID87173049
Molecular FormulaC19H20F3NOS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC Name2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H20F3NOS/c1-13(23-25(24)18(2,3)4)15-6-5-7-16(12-15)14-8-10-17(11-9-14)19(20,21)22/h5-12H,1-4H3
InChIKeyVWAWZMCCUHHQCO-UHFFFAOYSA-N
XLogP5.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide (CID 87173049) is 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide is CC(=NS(=O)C(C)(C)C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
The InChIKey is VWAWZMCCUHHQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NOS/c1-13(23-25(24)18(2,3)4)15-6-5-7-16(12-15)14-8-10-17(11-9-14)19(20,21)22/h5-12H,1-4H3.
What are the key properties of 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide has a molecular weight of 367.44 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 87173049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).