ethyl 3-(4-fluorophenyl)azepane-1-carboxylate

C15H20FNO2 — CID 72717459

IUPACethyl 3-(4-fluorophenyl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2/c1-2-19-15(18)17-10-4-3-5-13(11-17)12-6-8-14(16)9-7-12/h6-9,13H,2-5,10-11H2,1H3
InChIKeyNULUYSITIGLVHW-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.55
Rot. Bonds2

About ethyl 3-(4-fluorophenyl)azepane-1-carboxylate

ethyl 3-(4-fluorophenyl)azepane-1-carboxylate (PubChem CID 72717459) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)azepane-1-carboxylate
PubChem CID72717459
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nameethyl 3-(4-fluorophenyl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2/c1-2-19-15(18)17-10-4-3-5-13(11-17)12-6-8-14(16)9-7-12/h6-9,13H,2-5,10-11H2,1H3
InChIKeyNULUYSITIGLVHW-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)azepane-1-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)azepane-1-carboxylate (CID 72717459) is ethyl 3-(4-fluorophenyl)azepane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)azepane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)azepane-1-carboxylate is CCOC(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)azepane-1-carboxylate?
The InChIKey is NULUYSITIGLVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-2-19-15(18)17-10-4-3-5-13(11-17)12-6-8-14(16)9-7-12/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)azepane-1-carboxylate?
ethyl 3-(4-fluorophenyl)azepane-1-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)azepane-1-carboxylate is sourced from PubChem (CID 72717459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).