3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline

C16H16FNS — CID 107349784

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline
SMILESNc1cccc(CSc2ccc3c(c2)CCC3)c1F
InChIInChI=1S/C16H16FNS/c17-16-13(5-2-6-15(16)18)10-19-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10,18H2
InChIKeyJEGGHFWRSWVJHW-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.19
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline

3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline (PubChem CID 107349784) has the molecular formula C16H16FNS and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline
PubChem CID107349784
Molecular FormulaC16H16FNS
Molecular Weight273.38 g/mol
Exact Mass273.10
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline
SMILESNc1cccc(CSc2ccc3c(c2)CCC3)c1F
InChIInChI=1S/C16H16FNS/c17-16-13(5-2-6-15(16)18)10-19-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10,18H2
InChIKeyJEGGHFWRSWVJHW-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline (CID 107349784) is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline is Nc1cccc(CSc2ccc3c(c2)CCC3)c1F.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline?
The InChIKey is JEGGHFWRSWVJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNS/c17-16-13(5-2-6-15(16)18)10-19-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10,18H2.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline?
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline has a molecular weight of 273.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline is sourced from PubChem (CID 107349784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).