4-fluoro-4-(naphthalen-1-ylmethyl)azepane

C17H20FN — CID 103984040

IUPAC4-fluoro-4-(naphthalen-1-ylmethyl)azepane
SMILESFC1(Cc2cccc3ccccc23)CCCNCC1
InChIInChI=1S/C17H20FN/c18-17(9-4-11-19-12-10-17)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-3,5-8,19H,4,9-13H2
InChIKeyLKNHJWPSRZMLFB-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.86
Rot. Bonds2

About 4-fluoro-4-(naphthalen-1-ylmethyl)azepane

4-fluoro-4-(naphthalen-1-ylmethyl)azepane (PubChem CID 103984040) has the molecular formula C17H20FN and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-fluoro-4-(naphthalen-1-ylmethyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(naphthalen-1-ylmethyl)azepane
PubChem CID103984040
Molecular FormulaC17H20FN
Molecular Weight257.35 g/mol
Exact Mass257.16
IUPAC Name4-fluoro-4-(naphthalen-1-ylmethyl)azepane
SMILESFC1(Cc2cccc3ccccc23)CCCNCC1
InChIInChI=1S/C17H20FN/c18-17(9-4-11-19-12-10-17)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-3,5-8,19H,4,9-13H2
InChIKeyLKNHJWPSRZMLFB-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(naphthalen-1-ylmethyl)azepane?
The IUPAC name of 4-fluoro-4-(naphthalen-1-ylmethyl)azepane (CID 103984040) is 4-fluoro-4-(naphthalen-1-ylmethyl)azepane.
What is the SMILES notation for 4-fluoro-4-(naphthalen-1-ylmethyl)azepane?
The canonical SMILES for 4-fluoro-4-(naphthalen-1-ylmethyl)azepane is FC1(Cc2cccc3ccccc23)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(naphthalen-1-ylmethyl)azepane?
The InChIKey is LKNHJWPSRZMLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN/c18-17(9-4-11-19-12-10-17)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-3,5-8,19H,4,9-13H2.
What are the key properties of 4-fluoro-4-(naphthalen-1-ylmethyl)azepane?
4-fluoro-4-(naphthalen-1-ylmethyl)azepane has a molecular weight of 257.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(naphthalen-1-ylmethyl)azepane is sourced from PubChem (CID 103984040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).