2-fluoro-4-(trifluoromethylsulfinyl)aniline

C7H5F4NOS — CID 81190240

IUPAC2-fluoro-4-(trifluoromethylsulfinyl)aniline
SMILESNc1ccc(S(=O)C(F)(F)F)cc1F
InChIInChI=1S/C7H5F4NOS/c8-5-3-4(1-2-6(5)12)14(13)7(9,10)11/h1-3H,12H2
InChIKeyCGQMKIKUEPCMCP-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.04
Rot. Bonds1

About 2-fluoro-4-(trifluoromethylsulfinyl)aniline

2-fluoro-4-(trifluoromethylsulfinyl)aniline (PubChem CID 81190240) has the molecular formula C7H5F4NOS and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-fluoro-4-(trifluoromethylsulfinyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(trifluoromethylsulfinyl)aniline
PubChem CID81190240
Molecular FormulaC7H5F4NOS
Molecular Weight227.18 g/mol
Exact Mass227.00
IUPAC Name2-fluoro-4-(trifluoromethylsulfinyl)aniline
SMILESNc1ccc(S(=O)C(F)(F)F)cc1F
InChIInChI=1S/C7H5F4NOS/c8-5-3-4(1-2-6(5)12)14(13)7(9,10)11/h1-3H,12H2
InChIKeyCGQMKIKUEPCMCP-UHFFFAOYSA-N
XLogP2.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(trifluoromethylsulfinyl)aniline
CID 158266588
4-(difluoromethylsulfinyl)-2-fluoroaniline
CID 81190328
4-amino-3-fluorobenzenesulfinic acid
CID 57017127
4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
CID 81190420
2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile
CID 81190670
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
2-fluoro-4-pentylsulfinylaniline
CID 81190922
2,6-dibromo-4-(trifluoromethylsulfinyl)aniline
CID 66871917
5-[(S)-trifluoromethylsulfinyl]pyridin-2-amine
CID 124744563
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
3-(4-amino-3-fluorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81190997

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(trifluoromethylsulfinyl)aniline?
The IUPAC name of 2-fluoro-4-(trifluoromethylsulfinyl)aniline (CID 81190240) is 2-fluoro-4-(trifluoromethylsulfinyl)aniline.
What is the SMILES notation for 2-fluoro-4-(trifluoromethylsulfinyl)aniline?
The canonical SMILES for 2-fluoro-4-(trifluoromethylsulfinyl)aniline is Nc1ccc(S(=O)C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-(trifluoromethylsulfinyl)aniline?
The InChIKey is CGQMKIKUEPCMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4NOS/c8-5-3-4(1-2-6(5)12)14(13)7(9,10)11/h1-3H,12H2.
What are the key properties of 2-fluoro-4-(trifluoromethylsulfinyl)aniline?
2-fluoro-4-(trifluoromethylsulfinyl)aniline has a molecular weight of 227.18 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(trifluoromethylsulfinyl)aniline is sourced from PubChem (CID 81190240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).