3-fluoro-4-(2-phenylethylsulfanyl)aniline

C14H14FNS — CID 43303814

IUPAC3-fluoro-4-(2-phenylethylsulfanyl)aniline
SMILESNc1ccc(SCCc2ccccc2)c(F)c1
InChIInChI=1S/C14H14FNS/c15-13-10-12(16)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2
InChIKeyOKZUEINYEMTAFT-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.74
Rot. Bonds4

About 3-fluoro-4-(2-phenylethylsulfanyl)aniline

3-fluoro-4-(2-phenylethylsulfanyl)aniline (PubChem CID 43303814) has the molecular formula C14H14FNS and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-fluoro-4-(2-phenylethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-phenylethylsulfanyl)aniline
PubChem CID43303814
Molecular FormulaC14H14FNS
Molecular Weight247.34 g/mol
Exact Mass247.08
IUPAC Name3-fluoro-4-(2-phenylethylsulfanyl)aniline
SMILESNc1ccc(SCCc2ccccc2)c(F)c1
InChIInChI=1S/C14H14FNS/c15-13-10-12(16)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2
InChIKeyOKZUEINYEMTAFT-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 8765
CID 8765
CID 80616
CID 80616
CID 96081
CID 96081
CID 96784
CID 96784
CID 140075
CID 140075
CID 96779
CID 96779
CID 459375
CID 459375
CID 10536649
CID 10536649
CID 44401620
CID 44401620
CID 459376
CID 459376
CID 5084145
CID 5084145
CID 21904685
CID 21904685

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-phenylethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(2-phenylethylsulfanyl)aniline (CID 43303814) is 3-fluoro-4-(2-phenylethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2-phenylethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(2-phenylethylsulfanyl)aniline is Nc1ccc(SCCc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-phenylethylsulfanyl)aniline?
The InChIKey is OKZUEINYEMTAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNS/c15-13-10-12(16)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2.
What are the key properties of 3-fluoro-4-(2-phenylethylsulfanyl)aniline?
3-fluoro-4-(2-phenylethylsulfanyl)aniline has a molecular weight of 247.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-phenylethylsulfanyl)aniline is sourced from PubChem (CID 43303814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).