2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline

C10H11F4NS — CID 103850214

IUPAC2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
SMILESCSCCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H11F4NS/c1-16-5-4-15-9-3-2-7(6-8(9)11)10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyQYCGGRUIBLBVQS-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.62
Rot. Bonds4

About 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline

2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline (PubChem CID 103850214) has the molecular formula C10H11F4NS and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
PubChem CID103850214
Molecular FormulaC10H11F4NS
Molecular Weight253.26 g/mol
Exact Mass253.05
IUPAC Name2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
SMILESCSCCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H11F4NS/c1-16-5-4-15-9-3-2-7(6-8(9)11)10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyQYCGGRUIBLBVQS-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
CID 103702971
N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107304185
N-[2-fluoro-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107303431
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
N'-cyclopropyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-methylethane-1,2-diamine
CID 103911705
2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 71188207
2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline
CID 129162276
2-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 106404686
5-[2-fluoro-4-(trifluoromethyl)anilino]pentanamide
CID 106238921
2-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)aniline
CID 107303497
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline (CID 103850214) is 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline is CSCCNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline?
The InChIKey is QYCGGRUIBLBVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4NS/c1-16-5-4-15-9-3-2-7(6-8(9)11)10(12,13)14/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline?
2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline has a molecular weight of 253.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 103850214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).