4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline

C9H9F4NOS — CID 135040213

IUPAC4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline
SMILESO=S(CCNc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C9H9F4NOS/c10-7-1-3-8(4-2-7)14-5-6-16(15)9(11,12)13/h1-4,14H,5-6H2
InChIKeyLAVTUTOFXIMVNK-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.51
Rot. Bonds4

About 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline

4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline (PubChem CID 135040213) has the molecular formula C9H9F4NOS and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline
PubChem CID135040213
Molecular FormulaC9H9F4NOS
Molecular Weight255.24 g/mol
Exact Mass255.03
IUPAC Name4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline
SMILESO=S(CCNc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C9H9F4NOS/c10-7-1-3-8(4-2-7)14-5-6-16(15)9(11,12)13/h1-4,14H,5-6H2
InChIKeyLAVTUTOFXIMVNK-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline?
The IUPAC name of 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline (CID 135040213) is 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline?
The canonical SMILES for 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline is O=S(CCNc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline?
The InChIKey is LAVTUTOFXIMVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NOS/c10-7-1-3-8(4-2-7)14-5-6-16(15)9(11,12)13/h1-4,14H,5-6H2.
What are the key properties of 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline?
4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline has a molecular weight of 255.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(trifluoromethylsulfinyl)ethyl]aniline is sourced from PubChem (CID 135040213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).