5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline

C13H19FN2S — CID 54961016

IUPAC5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCCCN1CCCC1
InChIInChI=1S/C13H19FN2S/c14-11-4-5-13(12(15)10-11)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyNLAPPWSICXIGRA-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.99
Rot. Bonds5

About 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline

5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline (PubChem CID 54961016) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
PubChem CID54961016
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCCCN1CCCC1
InChIInChI=1S/C13H19FN2S/c14-11-4-5-13(12(15)10-11)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyNLAPPWSICXIGRA-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.99
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

5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961067
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81192189
2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline
CID 65093509
5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 114015319
5-fluoro-2-(2-phenylsulfanylethylsulfanyl)aniline
CID 79222282
4-(2-amino-4-fluorophenyl)sulfanylbutanehydrazide
CID 63581095
5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 54962136
5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003142
2-[2-(2-aminoethoxy)ethylsulfanyl]-5-fluoroaniline
CID 103482663
5-fluoro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 43304435

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The IUPAC name of 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline (CID 54961016) is 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline is Nc1cc(F)ccc1SCCCN1CCCC1.
What is the InChIKey of 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The InChIKey is NLAPPWSICXIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c14-11-4-5-13(12(15)10-11)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2.
What are the key properties of 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline has a molecular weight of 254.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline is sourced from PubChem (CID 54961016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).