4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline

C14H14FNOS — CID 102939788

IUPAC4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCOCc1ccccc1
InChIInChI=1S/C14H14FNOS/c15-12-6-7-13(16)14(8-12)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyHUZMOZLOXSQHHY-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.67
Rot. Bonds5

About 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline

4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline (PubChem CID 102939788) has the molecular formula C14H14FNOS and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline
PubChem CID102939788
Molecular FormulaC14H14FNOS
Molecular Weight263.34 g/mol
Exact Mass263.08
IUPAC Name4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCOCc1ccccc1
InChIInChI=1S/C14H14FNOS/c15-12-6-7-13(16)14(8-12)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyHUZMOZLOXSQHHY-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-fluoro-2-(phenylmethoxymethylsulfanyl)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

2-[(2-Aminophenyl)sulfanyl]-1-phenylethan-1-ol
CID 20496124
(3-Amino-2-(4-fluoro-2-(hydroxymethyl)phenylthio)phenyl)methanol
CID 68879163
4-(5,5-Difluorooxan-2-yl)-2-methylsulfanylaniline;ethane
CID 142334199
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline
CID 3654929
[2-(4-Amino-2-fluorophenyl)sulfanylphenyl]methanol
CID 12517596
2-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43154860
2-[(5-Fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 43249237
2-[[2-(Difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
5-Fluoro-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 43304219
5-Fluoro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 43304246
5-Fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
4-Fluoro-2-(2-thiophen-2-ylethoxymethyl)aniline
CID 54966860

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline?
The IUPAC name of 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline (CID 102939788) is 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline.
What is the SMILES notation for 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline?
The canonical SMILES for 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline is Nc1ccc(F)cc1SCOCc1ccccc1.
What is the InChIKey of 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline?
The InChIKey is HUZMOZLOXSQHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNOS/c15-12-6-7-13(16)14(8-12)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2.
What are the key properties of 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline?
4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline has a molecular weight of 263.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(phenylmethoxymethylsulfanyl)aniline is sourced from PubChem (CID 102939788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).