4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline

C11H17FN2S — CID 114525523

IUPAC4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline
SMILESCN(C)CCCSc1ccc(N)cc1F
InChIInChI=1S/C11H17FN2S/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyLMOCLGFJZUBLRI-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.45
Rot. Bonds5

About 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline

4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline (PubChem CID 114525523) has the molecular formula C11H17FN2S and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline
PubChem CID114525523
Molecular FormulaC11H17FN2S
Molecular Weight228.34 g/mol
Exact Mass228.11
IUPAC Name4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline
SMILESCN(C)CCCSc1ccc(N)cc1F
InChIInChI=1S/C11H17FN2S/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyLMOCLGFJZUBLRI-UHFFFAOYSA-N
XLogP2.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline (CID 114525523) is 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline is CN(C)CCCSc1ccc(N)cc1F.
What is the InChIKey of 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline?
The InChIKey is LMOCLGFJZUBLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2S/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline?
4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline has a molecular weight of 228.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 114525523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).