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

C12H9F3N2O3S — CID 43251166

IUPAC2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)7-1-3-10(9(16)5-7)21-6-8-2-4-11(20-8)17(18)19/h1-5H,6,16H2
InChIKeyLSTSYILJKIBZRC-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.08
Rot. Bonds4

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

2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 43251166) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID43251166
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)7-1-3-10(9(16)5-7)21-6-8-2-4-11(20-8)17(18)19/h1-5H,6,16H2
InChIKeyLSTSYILJKIBZRC-UHFFFAOYSA-N
XLogP4.08
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 43251166) is 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is LSTSYILJKIBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)7-1-3-10(9(16)5-7)21-6-8-2-4-11(20-8)17(18)19/h1-5H,6,16H2.
What are the key properties of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 318.28 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).