3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

C13H20FNOS — CID 54956362

IUPAC3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(N)cc1F
InChIInChI=1S/C13H20FNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyUPPQKMZZKXSCMU-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.56
Rot. Bonds7

About 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (PubChem CID 54956362) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
PubChem CID54956362
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(N)cc1F
InChIInChI=1S/C13H20FNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyUPPQKMZZKXSCMU-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.56
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'}

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Related Compounds

3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline
CID 81093940
6-[2-(3-methylbutoxy)ethylsulfanyl]pyridin-3-amine
CID 61484590
3-fluoro-4-pentylsulfanylaniline
CID 43303727
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103033986
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
4-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzonitrile
CID 43303608

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (CID 54956362) is 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is CC(C)CCOCCSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The InChIKey is UPPQKMZZKXSCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline has a molecular weight of 257.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 54956362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).