[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine

C13H12F3NOS — CID 43528698

IUPAC[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(SCc2ccco2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)12-6-11(4-3-9(12)7-17)19-8-10-2-1-5-18-10/h1-6H,7-8,17H2
InChIKeyHHRANGJFRRVJJF-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.05
Rot. Bonds4

About [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine

[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 43528698) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
PubChem CID43528698
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(SCc2ccco2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)12-6-11(4-3-9(12)7-17)19-8-10-2-1-5-18-10/h1-6H,7-8,17H2
InChIKeyHHRANGJFRRVJJF-UHFFFAOYSA-N
XLogP4.05
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine (CID 43528698) is [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine is NCc1ccc(SCc2ccco2)cc1C(F)(F)F.
What is the InChIKey of [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is HHRANGJFRRVJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c14-13(15,16)12-6-11(4-3-9(12)7-17)19-8-10-2-1-5-18-10/h1-6H,7-8,17H2.
What are the key properties of [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 287.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 43528698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).