N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C14H19F4NO2S — CID 169321598

IUPACN-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(C(C)NS(=O)C(C)(C)C)c(F)c1C(F)(F)F
InChIInChI=1S/C14H19F4NO2S/c1-8(19-22(20)13(2,3)4)9-6-7-10(21-5)11(12(9)15)14(16,17)18/h6-8,19H,1-5H3
InChIKeyUXFLNPAXNAGKIO-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.97
Rot. Bonds4

About N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169321598) has the molecular formula C14H19F4NO2S and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169321598
Molecular FormulaC14H19F4NO2S
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC NameN-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(C(C)NS(=O)C(C)(C)C)c(F)c1C(F)(F)F
InChIInChI=1S/C14H19F4NO2S/c1-8(19-22(20)13(2,3)4)9-6-7-10(21-5)11(12(9)15)14(16,17)18/h6-8,19H,1-5H3
InChIKeyUXFLNPAXNAGKIO-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 169321598) is N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is COc1ccc(C(C)NS(=O)C(C)(C)C)c(F)c1C(F)(F)F.
What is the InChIKey of N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UXFLNPAXNAGKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NO2S/c1-8(19-22(20)13(2,3)4)9-6-7-10(21-5)11(12(9)15)14(16,17)18/h6-8,19H,1-5H3.
What are the key properties of N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 341.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169321598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).