2-[4-(trifluoromethylsulfanyl)phenoxy]aniline

C13H10F3NOS — CID 54772422

IUPAC2-[4-(trifluoromethylsulfanyl)phenoxy]aniline
SMILESNc1ccccc1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NOS/c14-13(15,16)19-10-7-5-9(6-8-10)18-12-4-2-1-3-11(12)17/h1-8H,17H2
InChIKeyANNFPZRCMWYVPR-UHFFFAOYSA-N
MW285.29 g/mol
LogP4.67
Rot. Bonds3

About 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline

2-[4-(trifluoromethylsulfanyl)phenoxy]aniline (PubChem CID 54772422) has the molecular formula C13H10F3NOS and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)phenoxy]aniline
PubChem CID54772422
Molecular FormulaC13H10F3NOS
Molecular Weight285.29 g/mol
Exact Mass285.04
IUPAC Name2-[4-(trifluoromethylsulfanyl)phenoxy]aniline
SMILESNc1ccccc1Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NOS/c14-13(15,16)19-10-7-5-9(6-8-10)18-12-4-2-1-3-11(12)17/h1-8H,17H2
InChIKeyANNFPZRCMWYVPR-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 54.67
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-[2-[4-[2-(2-aminophenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 22338373
2-(4-tert-butylphenoxy)aniline
CID 26189124
2-[4-[3-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338470
2-[2-[2-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338600
N-[4-(2-aminophenoxy)phenyl]acetamide
CID 101461419
2-[4-[4-(2-aminophenoxy)phenyl]sulfonylphenoxy]aniline;hydrochloride
CID 70475326
1-ethyl-4-[4-(trifluoromethylsulfanyl)phenoxy]benzene
CID 22968904
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
2-aminophenol;2-(2-aminophenoxy)aniline
CID 174452334
2-[4-[(2-fluorophenyl)methoxy]phenoxy]aniline
CID 15887603
2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
CID 66385265
2-[4-(4-ethylphenyl)phenoxy]aniline
CID 170400080

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline (CID 54772422) is 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline is Nc1ccccc1Oc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline?
The InChIKey is ANNFPZRCMWYVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NOS/c14-13(15,16)19-10-7-5-9(6-8-10)18-12-4-2-1-3-11(12)17/h1-8H,17H2.
What are the key properties of 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline?
2-[4-(trifluoromethylsulfanyl)phenoxy]aniline has a molecular weight of 285.29 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)phenoxy]aniline is sourced from PubChem (CID 54772422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).