1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one

C16H22FNO2 — CID 103990894

IUPAC1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCCCCC2)c1F
InChIInChI=1S/C16H22FNO2/c1-12-8-7-9-14(15(12)17)20-13(2)16(19)18-10-5-3-4-6-11-18/h7-9,13H,3-6,10-11H2,1-2H3
InChIKeyMAVSIQJOMCPVKB-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.30
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one

1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one (PubChem CID 103990894) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one
PubChem CID103990894
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCCCCC2)c1F
InChIInChI=1S/C16H22FNO2/c1-12-8-7-9-14(15(12)17)20-13(2)16(19)18-10-5-3-4-6-11-18/h7-9,13H,3-6,10-11H2,1-2H3
InChIKeyMAVSIQJOMCPVKB-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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CID 806175

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one (CID 103990894) is 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one is Cc1cccc(OC(C)C(=O)N2CCCCCC2)c1F.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one?
The InChIKey is MAVSIQJOMCPVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12-8-7-9-14(15(12)17)20-13(2)16(19)18-10-5-3-4-6-11-18/h7-9,13H,3-6,10-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one?
1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one has a molecular weight of 279.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one is sourced from PubChem (CID 103990894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).