2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline

C10H10F3NOS — CID 79325928

IUPAC2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SC1COC1
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)6-1-2-9(8(14)3-6)16-7-4-15-5-7/h1-3,7H,4-5,14H2
InChIKeyYCAAUJRZCBLGGE-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.78
Rot. Bonds2

About 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline

2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 79325928) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID79325928
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SC1COC1
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)6-1-2-9(8(14)3-6)16-7-4-15-5-7/h1-3,7H,4-5,14H2
InChIKeyYCAAUJRZCBLGGE-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.78
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

2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline
CID 82927791
5-fluoro-2-(oxetan-3-ylsulfanyl)aniline
CID 79326153
2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline
CID 107747515
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 79327378
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638485
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
3-iodo-4-(oxetan-3-ylsulfanyl)aniline
CID 79326933
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203
2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 163301322
2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 63538392
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline (CID 79325928) is 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SC1COC1.
What is the InChIKey of 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is YCAAUJRZCBLGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c11-10(12,13)6-1-2-9(8(14)3-6)16-7-4-15-5-7/h1-3,7H,4-5,14H2.
What are the key properties of 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline?
2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 249.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 79325928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).