2-(azepan-1-yl)-5-fluoro-4-methylaniline

C13H19FN2 — CID 103589726

IUPAC2-(azepan-1-yl)-5-fluoro-4-methylaniline
SMILESCc1cc(N2CCCCCC2)c(N)cc1F
InChIInChI=1S/C13H19FN2/c1-10-8-13(12(15)9-11(10)14)16-6-4-2-3-5-7-16/h8-9H,2-7,15H2,1H3
InChIKeyCVNIXLJCWKFEDH-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.10
Rot. Bonds1

About 2-(azepan-1-yl)-5-fluoro-4-methylaniline

2-(azepan-1-yl)-5-fluoro-4-methylaniline (PubChem CID 103589726) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-fluoro-4-methylaniline.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-fluoro-4-methylaniline
PubChem CID103589726
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name2-(azepan-1-yl)-5-fluoro-4-methylaniline
SMILESCc1cc(N2CCCCCC2)c(N)cc1F
InChIInChI=1S/C13H19FN2/c1-10-8-13(12(15)9-11(10)14)16-6-4-2-3-5-7-16/h8-9H,2-7,15H2,1H3
InChIKeyCVNIXLJCWKFEDH-UHFFFAOYSA-N
XLogP3.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.10
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 2-(azepan-1-yl)-5-fluoro-4-methylaniline?
The IUPAC name of 2-(azepan-1-yl)-5-fluoro-4-methylaniline (CID 103589726) is 2-(azepan-1-yl)-5-fluoro-4-methylaniline.
What is the SMILES notation for 2-(azepan-1-yl)-5-fluoro-4-methylaniline?
The canonical SMILES for 2-(azepan-1-yl)-5-fluoro-4-methylaniline is Cc1cc(N2CCCCCC2)c(N)cc1F.
What is the InChIKey of 2-(azepan-1-yl)-5-fluoro-4-methylaniline?
The InChIKey is CVNIXLJCWKFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-10-8-13(12(15)9-11(10)14)16-6-4-2-3-5-7-16/h8-9H,2-7,15H2,1H3.
What are the key properties of 2-(azepan-1-yl)-5-fluoro-4-methylaniline?
2-(azepan-1-yl)-5-fluoro-4-methylaniline has a molecular weight of 222.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-fluoro-4-methylaniline is sourced from PubChem (CID 103589726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).