3-fluoro-4-(thiazepan-4-yl)aniline

C11H15FN2S — CID 69469662

IUPAC3-fluoro-4-(thiazepan-4-yl)aniline
SMILESNc1ccc(C2CCCSNC2)c(F)c1
InChIInChI=1S/C11H15FN2S/c12-11-6-9(13)3-4-10(11)8-2-1-5-15-14-7-8/h3-4,6,8,14H,1-2,5,7,13H2
InChIKeyVYVDEBLRYYJUEK-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.52
Rot. Bonds1

About 3-fluoro-4-(thiazepan-4-yl)aniline

3-fluoro-4-(thiazepan-4-yl)aniline (PubChem CID 69469662) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-fluoro-4-(thiazepan-4-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(thiazepan-4-yl)aniline
PubChem CID69469662
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name3-fluoro-4-(thiazepan-4-yl)aniline
SMILESNc1ccc(C2CCCSNC2)c(F)c1
InChIInChI=1S/C11H15FN2S/c12-11-6-9(13)3-4-10(11)8-2-1-5-15-14-7-8/h3-4,6,8,14H,1-2,5,7,13H2
InChIKeyVYVDEBLRYYJUEK-UHFFFAOYSA-N
XLogP2.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(thiazepan-4-yl)aniline?
The IUPAC name of 3-fluoro-4-(thiazepan-4-yl)aniline (CID 69469662) is 3-fluoro-4-(thiazepan-4-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(thiazepan-4-yl)aniline?
The canonical SMILES for 3-fluoro-4-(thiazepan-4-yl)aniline is Nc1ccc(C2CCCSNC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(thiazepan-4-yl)aniline?
The InChIKey is VYVDEBLRYYJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c12-11-6-9(13)3-4-10(11)8-2-1-5-15-14-7-8/h3-4,6,8,14H,1-2,5,7,13H2.
What are the key properties of 3-fluoro-4-(thiazepan-4-yl)aniline?
3-fluoro-4-(thiazepan-4-yl)aniline has a molecular weight of 226.32 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiazepan-4-yl)aniline is sourced from PubChem (CID 69469662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).