N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C12H14BrClF3NOS — CID 67503243

IUPACN-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C12H14BrClF3NOS/c1-11(2,3)20(19)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18H,1-3H3/t10-,20?/m0/s1
InChIKeyOPJBLGGGUIRRNI-SMNKDYLDSA-N
MW392.67 g/mol
LogP4.76
Rot. Bonds3

About N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 67503243) has the molecular formula C12H14BrClF3NOS and a molecular weight of 392.67 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID67503243
Molecular FormulaC12H14BrClF3NOS
Molecular Weight392.67 g/mol
Exact Mass390.96
IUPAC NameN-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C12H14BrClF3NOS/c1-11(2,3)20(19)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18H,1-3H3/t10-,20?/m0/s1
InChIKeyOPJBLGGGUIRRNI-SMNKDYLDSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 67503243) is N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OPJBLGGGUIRRNI-SMNKDYLDSA-N. The full InChI is InChI=1S/C12H14BrClF3NOS/c1-11(2,3)20(19)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18H,1-3H3/t10-,20?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 392.67 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67503243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).