3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline

C14H13F2NOS — CID 63735003

IUPAC3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline
SMILESCSc1ccccc1Oc1ccc(N)cc1C(F)F
InChIInChI=1S/C14H13F2NOS/c1-19-13-5-3-2-4-12(13)18-11-7-6-9(17)8-10(11)14(15)16/h2-8,14H,17H2,1H3
InChIKeyDJXBFYYHGLSPMH-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.72
Rot. Bonds4

About 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline

3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline (PubChem CID 63735003) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline
PubChem CID63735003
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline
SMILESCSc1ccccc1Oc1ccc(N)cc1C(F)F
InChIInChI=1S/C14H13F2NOS/c1-19-13-5-3-2-4-12(13)18-11-7-6-9(17)8-10(11)14(15)16/h2-8,14H,17H2,1H3
InChIKeyDJXBFYYHGLSPMH-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline
CID 116688566
3-(difluoromethyl)-4-[2-(trifluoromethyl)phenoxy]aniline
CID 63735664
1-[5-fluoro-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 63649355
3-(difluoromethyl)-4-(2,5-dimethylphenoxy)aniline
CID 63735666
5-amino-N-methyl-2-(2-methylsulfanylphenoxy)benzenesulfonamide
CID 103287820
3-(difluoromethyl)-4-(4-ethoxyphenoxy)aniline
CID 63736549
2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
CID 55246542
N-methyl-1-[2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 55244244
4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 65455245
2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 83215087
3-(difluoromethyl)-4-(2-methylphenyl)sulfanylaniline
CID 63735518
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 82975446

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline (CID 63735003) is 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline is CSc1ccccc1Oc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline?
The InChIKey is DJXBFYYHGLSPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c1-19-13-5-3-2-4-12(13)18-11-7-6-9(17)8-10(11)14(15)16/h2-8,14H,17H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline?
3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline has a molecular weight of 281.33 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline is sourced from PubChem (CID 63735003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).