2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline

C10H8F7NOS — CID 86632331

IUPAC2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline
SMILESCNc1ccc(SC(F)(F)C(F)OC(F)(F)F)cc1F
InChIInChI=1S/C10H8F7NOS/c1-18-7-3-2-5(4-6(7)11)20-9(13,14)8(12)19-10(15,16)17/h2-4,8,18H,1H3
InChIKeySCNNYLHVPGMTKG-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.38
Rot. Bonds5

About 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline

2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline (PubChem CID 86632331) has the molecular formula C10H8F7NOS and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline
PubChem CID86632331
Molecular FormulaC10H8F7NOS
Molecular Weight323.23 g/mol
Exact Mass323.02
IUPAC Name2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline
SMILESCNc1ccc(SC(F)(F)C(F)OC(F)(F)F)cc1F
InChIInChI=1S/C10H8F7NOS/c1-18-7-3-2-5(4-6(7)11)20-9(13,14)8(12)19-10(15,16)17/h2-4,8,18H,1H3
InChIKeySCNNYLHVPGMTKG-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
The IUPAC name of 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline (CID 86632331) is 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline.
What is the SMILES notation for 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
The canonical SMILES for 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline is CNc1ccc(SC(F)(F)C(F)OC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
The InChIKey is SCNNYLHVPGMTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7NOS/c1-18-7-3-2-5(4-6(7)11)20-9(13,14)8(12)19-10(15,16)17/h2-4,8,18H,1H3.
What are the key properties of 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline has a molecular weight of 323.23 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline is sourced from PubChem (CID 86632331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).