2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline

C9H8F5NS — CID 28573570

IUPAC2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)Sc1ccccc1NCC(F)(F)F
InChIInChI=1S/C9H8F5NS/c10-8(11)16-7-4-2-1-3-6(7)15-5-9(12,13)14/h1-4,8,15H,5H2
InChIKeyYLJBWCPNQPRBRE-UHFFFAOYSA-N
MW257.23 g/mol
LogP3.98
Rot. Bonds4

About 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline

2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 28573570) has the molecular formula C9H8F5NS and a molecular weight of 257.23 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline
PubChem CID28573570
Molecular FormulaC9H8F5NS
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Name2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)Sc1ccccc1NCC(F)(F)F
InChIInChI=1S/C9H8F5NS/c10-8(11)16-7-4-2-1-3-6(7)15-5-9(12,13)14/h1-4,8,15H,5H2
InChIKeyYLJBWCPNQPRBRE-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline (CID 28573570) is 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline is FC(F)Sc1ccccc1NCC(F)(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is YLJBWCPNQPRBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NS/c10-8(11)16-7-4-2-1-3-6(7)15-5-9(12,13)14/h1-4,8,15H,5H2.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline?
2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 257.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 28573570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).