3-(cyclopentylsulfanylmethyl)-2-fluoroaniline

C12H16FNS — CID 107349821

IUPAC3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
SMILESNc1cccc(CSC2CCCC2)c1F
InChIInChI=1S/C12H16FNS/c13-12-9(4-3-7-11(12)14)8-15-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8,14H2
InChIKeyHJIPAHXDYCAXSX-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.58
Rot. Bonds3

About 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline

3-(cyclopentylsulfanylmethyl)-2-fluoroaniline (PubChem CID 107349821) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
PubChem CID107349821
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
SMILESNc1cccc(CSC2CCCC2)c1F
InChIInChI=1S/C12H16FNS/c13-12-9(4-3-7-11(12)14)8-15-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8,14H2
InChIKeyHJIPAHXDYCAXSX-UHFFFAOYSA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.58
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

3-(cyclohexylsulfanylmethyl)-2-fluoroaniline
CID 107349798
3-(cyclohexylsulfanylmethyl)-2-methylaniline
CID 60884494
3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
CID 103912199
3-(cyclopentylsulfanylmethyl)pyridin-2-amine
CID 63115867
3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline
CID 107350205
2-fluoro-3-(phenylsulfanylmethyl)aniline
CID 107349748
2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline
CID 114048829
3-[[cyclopropyl(ethyl)amino]methyl]-2-fluoroaniline
CID 107347213
2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748794
3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65140863
2-[2-(cyclopentylsulfanylmethyl)phenyl]acetohydrazide
CID 115465739
2-(cyclopentylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 76982857

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline?
The IUPAC name of 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline (CID 107349821) is 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline.
What is the SMILES notation for 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline?
The canonical SMILES for 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline is Nc1cccc(CSC2CCCC2)c1F.
What is the InChIKey of 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline?
The InChIKey is HJIPAHXDYCAXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c13-12-9(4-3-7-11(12)14)8-15-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8,14H2.
What are the key properties of 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline?
3-(cyclopentylsulfanylmethyl)-2-fluoroaniline has a molecular weight of 225.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylsulfanylmethyl)-2-fluoroaniline is sourced from PubChem (CID 107349821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).