4-fluoro-2-(thiolan-3-ylmethyl)aniline

C11H14FNS — CID 105465149

IUPAC4-fluoro-2-(thiolan-3-ylmethyl)aniline
SMILESNc1ccc(F)cc1CC1CCSC1
InChIInChI=1S/C11H14FNS/c12-10-1-2-11(13)9(6-10)5-8-3-4-14-7-8/h1-2,6,8H,3-5,7,13H2
InChIKeyHAOGVUTXCRGRJW-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.70
Rot. Bonds2

About 4-fluoro-2-(thiolan-3-ylmethyl)aniline

4-fluoro-2-(thiolan-3-ylmethyl)aniline (PubChem CID 105465149) has the molecular formula C11H14FNS and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-fluoro-2-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(thiolan-3-ylmethyl)aniline
PubChem CID105465149
Molecular FormulaC11H14FNS
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name4-fluoro-2-(thiolan-3-ylmethyl)aniline
SMILESNc1ccc(F)cc1CC1CCSC1
InChIInChI=1S/C11H14FNS/c12-10-1-2-11(13)9(6-10)5-8-3-4-14-7-8/h1-2,6,8H,3-5,7,13H2
InChIKeyHAOGVUTXCRGRJW-UHFFFAOYSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.70
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 4-fluoro-2-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 4-fluoro-2-(thiolan-3-ylmethyl)aniline (CID 105465149) is 4-fluoro-2-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-(thiolan-3-ylmethyl)aniline is Nc1ccc(F)cc1CC1CCSC1.
What is the InChIKey of 4-fluoro-2-(thiolan-3-ylmethyl)aniline?
The InChIKey is HAOGVUTXCRGRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNS/c12-10-1-2-11(13)9(6-10)5-8-3-4-14-7-8/h1-2,6,8H,3-5,7,13H2.
What are the key properties of 4-fluoro-2-(thiolan-3-ylmethyl)aniline?
4-fluoro-2-(thiolan-3-ylmethyl)aniline has a molecular weight of 211.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 105465149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).