1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine

C13H19FN2S — CID 114058661

IUPAC1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1cccc(F)c1N1CCCSCC1
InChIInChI=1S/C13H19FN2S/c1-10(15)11-4-2-5-12(14)13(11)16-6-3-8-17-9-7-16/h2,4-5,10H,3,6-9,15H2,1H3
InChIKeySKKHZUZKVLUNAI-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.79
Rot. Bonds2

About 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine

1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine (PubChem CID 114058661) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine
PubChem CID114058661
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1cccc(F)c1N1CCCSCC1
InChIInChI=1S/C13H19FN2S/c1-10(15)11-4-2-5-12(14)13(11)16-6-3-8-17-9-7-16/h2,4-5,10H,3,6-9,15H2,1H3
InChIKeySKKHZUZKVLUNAI-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine (CID 114058661) is 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine is CC(N)c1cccc(F)c1N1CCCSCC1.
What is the InChIKey of 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
The InChIKey is SKKHZUZKVLUNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-10(15)11-4-2-5-12(14)13(11)16-6-3-8-17-9-7-16/h2,4-5,10H,3,6-9,15H2,1H3.
What are the key properties of 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine has a molecular weight of 254.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(1,4-thiazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 114058661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).