2-ethyl-2-(3-fluoro-5-methylphenyl)azepane

C15H22FN — CID 79704729

IUPAC2-ethyl-2-(3-fluoro-5-methylphenyl)azepane
SMILESCCC1(c2cc(C)cc(F)c2)CCCCCN1
InChIInChI=1S/C15H22FN/c1-3-15(7-5-4-6-8-17-15)13-9-12(2)10-14(16)11-13/h9-11,17H,3-8H2,1-2H3
InChIKeyHJJOJKCVERRDFW-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.90
Rot. Bonds2

About 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane

2-ethyl-2-(3-fluoro-5-methylphenyl)azepane (PubChem CID 79704729) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane.

Molecular Properties

Compound Name2-ethyl-2-(3-fluoro-5-methylphenyl)azepane
PubChem CID79704729
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name2-ethyl-2-(3-fluoro-5-methylphenyl)azepane
SMILESCCC1(c2cc(C)cc(F)c2)CCCCCN1
InChIInChI=1S/C15H22FN/c1-3-15(7-5-4-6-8-17-15)13-9-12(2)10-14(16)11-13/h9-11,17H,3-8H2,1-2H3
InChIKeyHJJOJKCVERRDFW-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane?
The IUPAC name of 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane (CID 79704729) is 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane.
What is the SMILES notation for 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane?
The canonical SMILES for 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane is CCC1(c2cc(C)cc(F)c2)CCCCCN1.
What is the InChIKey of 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane?
The InChIKey is HJJOJKCVERRDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-3-15(7-5-4-6-8-17-15)13-9-12(2)10-14(16)11-13/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane?
2-ethyl-2-(3-fluoro-5-methylphenyl)azepane has a molecular weight of 235.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-fluoro-5-methylphenyl)azepane is sourced from PubChem (CID 79704729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).