5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline

C12H17FN2S — CID 64767814

IUPAC5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline
SMILESNc1cc(F)ccc1CN1CCCSCC1
InChIInChI=1S/C12H17FN2S/c13-11-3-2-10(12(14)8-11)9-15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9,14H2
InChIKeyQCODVPJCYNQVAT-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.35
Rot. Bonds2

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

5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline (PubChem CID 64767814) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline
PubChem CID64767814
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline
SMILESNc1cc(F)ccc1CN1CCCSCC1
InChIInChI=1S/C12H17FN2S/c13-11-3-2-10(12(14)8-11)9-15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9,14H2
InChIKeyQCODVPJCYNQVAT-UHFFFAOYSA-N
XLogP2.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.35
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-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline?
The IUPAC name of 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline (CID 64767814) is 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline.
What is the SMILES notation for 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline?
The canonical SMILES for 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline is Nc1cc(F)ccc1CN1CCCSCC1.
What is the InChIKey of 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline?
The InChIKey is QCODVPJCYNQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c13-11-3-2-10(12(14)8-11)9-15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,9,14H2.
What are the key properties of 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline?
5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline has a molecular weight of 240.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline is sourced from PubChem (CID 64767814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).