3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline

C8H8F3NS — CID 18974461

IUPAC3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline
SMILESCSCc1c(N)c(F)cc(F)c1F
InChIInChI=1S/C8H8F3NS/c1-13-3-4-7(11)5(9)2-6(10)8(4)12/h2H,3,12H2,1H3
InChIKeyGYXOZPCDKBTISE-UHFFFAOYSA-N
MW207.22 g/mol
LogP2.55
Rot. Bonds2

About 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline

3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline (PubChem CID 18974461) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline
PubChem CID18974461
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline
SMILESCSCc1c(N)c(F)cc(F)c1F
InChIInChI=1S/C8H8F3NS/c1-13-3-4-7(11)5(9)2-6(10)8(4)12/h2H,3,12H2,1H3
InChIKeyGYXOZPCDKBTISE-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline?
The IUPAC name of 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline (CID 18974461) is 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline?
The canonical SMILES for 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline is CSCc1c(N)c(F)cc(F)c1F.
What is the InChIKey of 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline?
The InChIKey is GYXOZPCDKBTISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c1-13-3-4-7(11)5(9)2-6(10)8(4)12/h2H,3,12H2,1H3.
What are the key properties of 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline?
3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline has a molecular weight of 207.22 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-2-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 18974461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).