1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone

C16H23FN2O — CID 178026604

IUPAC1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone
SMILESCCNc1cc(N2CCCCCC2)c(F)cc1C(C)=O
InChIInChI=1S/C16H23FN2O/c1-3-18-15-11-16(14(17)10-13(15)12(2)20)19-8-6-4-5-7-9-19/h10-11,18H,3-9H2,1-2H3
InChIKeyNYIQWUKKORLZOK-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.84
Rot. Bonds4

About 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone

1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone (PubChem CID 178026604) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone
PubChem CID178026604
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone
SMILESCCNc1cc(N2CCCCCC2)c(F)cc1C(C)=O
InChIInChI=1S/C16H23FN2O/c1-3-18-15-11-16(14(17)10-13(15)12(2)20)19-8-6-4-5-7-9-19/h10-11,18H,3-9H2,1-2H3
InChIKeyNYIQWUKKORLZOK-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone (CID 178026604) is 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone is CCNc1cc(N2CCCCCC2)c(F)cc1C(C)=O.
What is the InChIKey of 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone?
The InChIKey is NYIQWUKKORLZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-3-18-15-11-16(14(17)10-13(15)12(2)20)19-8-6-4-5-7-9-19/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone?
1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone has a molecular weight of 278.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-2-(ethylamino)-5-fluorophenyl]ethanone is sourced from PubChem (CID 178026604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).