3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline

C12H14FN3OS — CID 147884465

IUPAC3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline
SMILESCn1ccc(OCc2c(N)cccc2SCF)n1
InChIInChI=1S/C12H14FN3OS/c1-16-6-5-12(15-16)17-7-9-10(14)3-2-4-11(9)18-8-13/h2-6H,7-8,14H2,1H3
InChIKeyIBBHVSLZRDMION-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.60
Rot. Bonds5

About 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline

3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline (PubChem CID 147884465) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline
PubChem CID147884465
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline
SMILESCn1ccc(OCc2c(N)cccc2SCF)n1
InChIInChI=1S/C12H14FN3OS/c1-16-6-5-12(15-16)17-7-9-10(14)3-2-4-11(9)18-8-13/h2-6H,7-8,14H2,1H3
InChIKeyIBBHVSLZRDMION-UHFFFAOYSA-N
XLogP2.60
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline?
The IUPAC name of 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline (CID 147884465) is 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline.
What is the SMILES notation for 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline?
The canonical SMILES for 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline is Cn1ccc(OCc2c(N)cccc2SCF)n1.
What is the InChIKey of 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline?
The InChIKey is IBBHVSLZRDMION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-16-6-5-12(15-16)17-7-9-10(14)3-2-4-11(9)18-8-13/h2-6H,7-8,14H2,1H3.
What are the key properties of 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline?
3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline has a molecular weight of 267.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfanyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]aniline is sourced from PubChem (CID 147884465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).