2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

C13H12F3NOS — CID 43251164

IUPAC2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1ccc(CSc2ccc(C(F)(F)F)cc2N)o1
InChIInChI=1S/C13H12F3NOS/c1-8-2-4-10(18-8)7-19-12-5-3-9(6-11(12)17)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeySMPIZMCOZJECQG-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.48
Rot. Bonds3

About 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline

2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 43251164) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID43251164
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1ccc(CSc2ccc(C(F)(F)F)cc2N)o1
InChIInChI=1S/C13H12F3NOS/c1-8-2-4-10(18-8)7-19-12-5-3-9(6-11(12)17)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeySMPIZMCOZJECQG-UHFFFAOYSA-N
XLogP4.48
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.48
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 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 43251164) is 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is Cc1ccc(CSc2ccc(C(F)(F)F)cc2N)o1.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is SMPIZMCOZJECQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c1-8-2-4-10(18-8)7-19-12-5-3-9(6-11(12)17)13(14,15)16/h2-6H,7,17H2,1H3.
What are the key properties of 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 287.31 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).