3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline

C12H11F2NOS — CID 107779476

IUPAC3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline
SMILESCc1occc1Sc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H11F2NOS/c1-7-10(4-5-16-7)17-11-3-2-8(15)6-9(11)12(13)14/h2-6,12H,15H2,1H3
InChIKeyDZUIFXUOGPFNMR-UHFFFAOYSA-N
MW255.29 g/mol
LogP4.26
Rot. Bonds3

About 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline

3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline (PubChem CID 107779476) has the molecular formula C12H11F2NOS and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline
PubChem CID107779476
Molecular FormulaC12H11F2NOS
Molecular Weight255.29 g/mol
Exact Mass255.05
IUPAC Name3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline
SMILESCc1occc1Sc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H11F2NOS/c1-7-10(4-5-16-7)17-11-3-2-8(15)6-9(11)12(13)14/h2-6,12H,15H2,1H3
InChIKeyDZUIFXUOGPFNMR-UHFFFAOYSA-N
XLogP4.26
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 54.26
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 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline?
The IUPAC name of 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline (CID 107779476) is 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline?
The canonical SMILES for 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline is Cc1occc1Sc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline?
The InChIKey is DZUIFXUOGPFNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NOS/c1-7-10(4-5-16-7)17-11-3-2-8(15)6-9(11)12(13)14/h2-6,12H,15H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline?
3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline has a molecular weight of 255.29 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(2-methylfuran-3-yl)sulfanylaniline is sourced from PubChem (CID 107779476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).