2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline

C10H8F7NOS — CID 91055157

IUPAC2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline
SMILESNc1ccc(SC(F)(F)C(F)OC(F)(F)F)cc1CF
InChIInChI=1S/C10H8F7NOS/c11-4-5-3-6(1-2-7(5)18)20-9(13,14)8(12)19-10(15,16)17/h1-3,8H,4,18H2
InChIKeyXWUWFTQCOAABFQ-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.26
Rot. Bonds5

About 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline

2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline (PubChem CID 91055157) has the molecular formula C10H8F7NOS and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline
PubChem CID91055157
Molecular FormulaC10H8F7NOS
Molecular Weight323.23 g/mol
Exact Mass323.02
IUPAC Name2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline
SMILESNc1ccc(SC(F)(F)C(F)OC(F)(F)F)cc1CF
InChIInChI=1S/C10H8F7NOS/c11-4-5-3-6(1-2-7(5)18)20-9(13,14)8(12)19-10(15,16)17/h1-3,8H,4,18H2
InChIKeyXWUWFTQCOAABFQ-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 10536649
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CID 22175160
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CID 4644030
CID 4644030
CID 43188415
CID 43188415
CID 13070055
CID 13070055
CID 14361990
CID 14361990
CID 155115
CID 155115
CID 22316757
CID 22316757
CID 572656
CID 572656
CID 633443
CID 633443
CID 43436459
CID 43436459
CID 176423013
CID 176423013

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
The IUPAC name of 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline (CID 91055157) is 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline.
What is the SMILES notation for 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
The canonical SMILES for 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline is Nc1ccc(SC(F)(F)C(F)OC(F)(F)F)cc1CF.
What is the InChIKey of 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
The InChIKey is XWUWFTQCOAABFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7NOS/c11-4-5-3-6(1-2-7(5)18)20-9(13,14)8(12)19-10(15,16)17/h1-3,8H,4,18H2.
What are the key properties of 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline?
2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline has a molecular weight of 323.23 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanylaniline is sourced from PubChem (CID 91055157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).