3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline

C14H15F2NO2S — CID 43731335

IUPAC3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2sccc2C)cc1OC(F)F
InChIInChI=1S/C14H15F2NO2S/c1-9-5-6-20-13(9)8-17-10-3-4-11(18-2)12(7-10)19-14(15)16/h3-7,14,17H,8H2,1-2H3
InChIKeyISOOWAWMNDBHPK-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.28
Rot. Bonds6

About 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline

3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 43731335) has the molecular formula C14H15F2NO2S and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline
PubChem CID43731335
Molecular FormulaC14H15F2NO2S
Molecular Weight299.34 g/mol
Exact Mass299.08
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2sccc2C)cc1OC(F)F
InChIInChI=1S/C14H15F2NO2S/c1-9-5-6-20-13(9)8-17-10-3-4-11(18-2)12(7-10)19-14(15)16/h3-7,14,17H,8H2,1-2H3
InChIKeyISOOWAWMNDBHPK-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline (CID 43731335) is 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline is COc1ccc(NCc2sccc2C)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is ISOOWAWMNDBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2S/c1-9-5-6-20-13(9)8-17-10-3-4-11(18-2)12(7-10)19-14(15)16/h3-7,14,17H,8H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline?
3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 299.34 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43731335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).