4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline

C12H18FNOS — CID 106453386

IUPAC4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline
SMILESCC(C)COCCSc1cc(F)ccc1N
InChIInChI=1S/C12H18FNOS/c1-9(2)8-15-5-6-16-12-7-10(13)3-4-11(12)14/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyMBRXJHMMVAWPFS-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.17
Rot. Bonds6

About 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline

4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline (PubChem CID 106453386) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline
PubChem CID106453386
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline
SMILESCC(C)COCCSc1cc(F)ccc1N
InChIInChI=1S/C12H18FNOS/c1-9(2)8-15-5-6-16-12-7-10(13)3-4-11(12)14/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyMBRXJHMMVAWPFS-UHFFFAOYSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.17
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'}

Analyze 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]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-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
CID 79148523
4-fluoro-2-[2-(2-methylpropoxy)ethoxy]aniline
CID 106446718
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
4-fluoro-2-nonylsulfanylaniline
CID 79147730
2-[2-(2-aminoethoxy)ethylsulfanyl]-5-fluoroaniline
CID 103482663
4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79147727
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
3-(2-amino-5-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 79147838
2-amino-5-fluoro-N-[3-(2-methylpropoxy)propyl]benzamide
CID 43363356
2-(3-fluorophenyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457132
3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 79148110

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline (CID 106453386) is 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline is CC(C)COCCSc1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline?
The InChIKey is MBRXJHMMVAWPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-9(2)8-15-5-6-16-12-7-10(13)3-4-11(12)14/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline?
4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline has a molecular weight of 243.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 106453386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).