2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide

C18H18F3NOS — CID 67981055

IUPAC2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NOS/c1-17(2,3)24(23)22-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(19,20)21/h4-12H,1-3H3
InChIKeyMDORXQAXYHNWQS-UHFFFAOYSA-N
MW353.41 g/mol
LogP5.25
Rot. Bonds3

About 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide

2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide (PubChem CID 67981055) has the molecular formula C18H18F3NOS and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide
PubChem CID67981055
Molecular FormulaC18H18F3NOS
Molecular Weight353.41 g/mol
Exact Mass353.11
IUPAC Name2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NOS/c1-17(2,3)24(23)22-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(19,20)21/h4-12H,1-3H3
InChIKeyMDORXQAXYHNWQS-UHFFFAOYSA-N
XLogP5.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.41
LogP ≤ 55.25
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-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide (CID 67981055) is 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is MDORXQAXYHNWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NOS/c1-17(2,3)24(23)22-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(19,20)21/h4-12H,1-3H3.
What are the key properties of 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide?
2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 353.41 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 67981055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).