2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline

C12H10F3NOS — CID 107779490

IUPAC2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1occc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3NOS/c1-7-10(4-5-17-7)18-11-3-2-8(6-9(11)16)12(13,14)15/h2-6H,16H2,1H3
InChIKeyLDBWRCWXELWNLH-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.34
Rot. Bonds2

About 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline

2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 107779490) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline
PubChem CID107779490
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1occc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3NOS/c1-7-10(4-5-17-7)18-11-3-2-8(6-9(11)16)12(13,14)15/h2-6H,16H2,1H3
InChIKeyLDBWRCWXELWNLH-UHFFFAOYSA-N
XLogP4.34
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 54.34
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-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline (CID 107779490) is 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline is Cc1occc1Sc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is LDBWRCWXELWNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c1-7-10(4-5-17-7)18-11-3-2-8(6-9(11)16)12(13,14)15/h2-6H,16H2,1H3.
What are the key properties of 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 273.28 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 107779490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).