5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline

C11H14BrFN2S — CID 66112085

IUPAC5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline
SMILESNc1cc(Br)c(F)cc1N1CCCSCC1
InChIInChI=1S/C11H14BrFN2S/c12-8-6-10(14)11(7-9(8)13)15-2-1-4-16-5-3-15/h6-7H,1-5,14H2
InChIKeyZMHQUPRAIBCJJJ-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.11
Rot. Bonds1

About 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline

5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline (PubChem CID 66112085) has the molecular formula C11H14BrFN2S and a molecular weight of 305.22 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline
PubChem CID66112085
Molecular FormulaC11H14BrFN2S
Molecular Weight305.22 g/mol
Exact Mass304.00
IUPAC Name5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline
SMILESNc1cc(Br)c(F)cc1N1CCCSCC1
InChIInChI=1S/C11H14BrFN2S/c12-8-6-10(14)11(7-9(8)13)15-2-1-4-16-5-3-15/h6-7H,1-5,14H2
InChIKeyZMHQUPRAIBCJJJ-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline (CID 66112085) is 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline is Nc1cc(Br)c(F)cc1N1CCCSCC1.
What is the InChIKey of 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline?
The InChIKey is ZMHQUPRAIBCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2S/c12-8-6-10(14)11(7-9(8)13)15-2-1-4-16-5-3-15/h6-7H,1-5,14H2.
What are the key properties of 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline?
5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline has a molecular weight of 305.22 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline is sourced from PubChem (CID 66112085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).