4-fluoro-N-(3-methylsulfanylpropyl)aniline

C10H14FNS — CID 12850638

IUPAC4-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(F)cc1
InChIInChI=1S/C10H14FNS/c1-13-8-2-7-12-10-5-3-9(11)4-6-10/h3-6,12H,2,7-8H2,1H3
InChIKeyYIHYFANICPDJCL-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.99
Rot. Bonds5

About 4-fluoro-N-(3-methylsulfanylpropyl)aniline

4-fluoro-N-(3-methylsulfanylpropyl)aniline (PubChem CID 12850638) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(3-methylsulfanylpropyl)aniline
PubChem CID12850638
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name4-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(F)cc1
InChIInChI=1S/C10H14FNS/c1-13-8-2-7-12-10-5-3-9(11)4-6-10/h3-6,12H,2,7-8H2,1H3
InChIKeyYIHYFANICPDJCL-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 4-fluoro-N-(3-methylsulfanylpropyl)aniline (CID 12850638) is 4-fluoro-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 4-fluoro-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 4-fluoro-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is YIHYFANICPDJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-13-8-2-7-12-10-5-3-9(11)4-6-10/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 4-fluoro-N-(3-methylsulfanylpropyl)aniline?
4-fluoro-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 199.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 12850638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).