(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide

C13H13F6NOS — CID 87452018

IUPAC(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide
SMILESCc1ccc(S(=O)/N=C\C(CC(F)(F)F)CC(F)(F)F)cc1
InChIInChI=1S/C13H13F6NOS/c1-9-2-4-11(5-3-9)22(21)20-8-10(6-12(14,15)16)7-13(17,18)19/h2-5,8,10H,6-7H2,1H3/b20-8-
InChIKeyGLQRFTQJXNMQGE-ZBKNUEDVSA-N
MW345.31 g/mol
LogP4.61
Rot. Bonds5

About (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide

(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide (PubChem CID 87452018) has the molecular formula C13H13F6NOS and a molecular weight of 345.31 g/mol. Its IUPAC name is (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide.

Molecular Properties

Compound Name(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide
PubChem CID87452018
Molecular FormulaC13H13F6NOS
Molecular Weight345.31 g/mol
Exact Mass345.06
IUPAC Name(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide
SMILESCc1ccc(S(=O)/N=C\C(CC(F)(F)F)CC(F)(F)F)cc1
InChIInChI=1S/C13H13F6NOS/c1-9-2-4-11(5-3-9)22(21)20-8-10(6-12(14,15)16)7-13(17,18)19/h2-5,8,10H,6-7H2,1H3/b20-8-
InChIKeyGLQRFTQJXNMQGE-ZBKNUEDVSA-N
XLogP4.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.61
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 (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide?
The IUPAC name of (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide (CID 87452018) is (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide.
What is the SMILES notation for (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide?
The canonical SMILES for (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide is Cc1ccc(S(=O)/N=C\C(CC(F)(F)F)CC(F)(F)F)cc1.
What is the InChIKey of (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide?
The InChIKey is GLQRFTQJXNMQGE-ZBKNUEDVSA-N. The full InChI is InChI=1S/C13H13F6NOS/c1-9-2-4-11(5-3-9)22(21)20-8-10(6-12(14,15)16)7-13(17,18)19/h2-5,8,10H,6-7H2,1H3/b20-8-.
What are the key properties of (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide?
(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide has a molecular weight of 345.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide is sourced from PubChem (CID 87452018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).