4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline

C14H12F3NOS — CID 69418877

IUPAC4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)19-12-3-1-2-10(8-12)9-20-13-6-4-11(18)5-7-13/h1-8H,9,18H2
InChIKeyZYECTANXIHECDF-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.46
Rot. Bonds4

About 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline

4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 69418877) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID69418877
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)19-12-3-1-2-10(8-12)9-20-13-6-4-11(18)5-7-13/h1-8H,9,18H2
InChIKeyZYECTANXIHECDF-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (CID 69418877) is 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is ZYECTANXIHECDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-14(16,17)19-12-3-1-2-10(8-12)9-20-13-6-4-11(18)5-7-13/h1-8H,9,18H2.
What are the key properties of 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline has a molecular weight of 299.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 69418877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).