1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone

C16H22FNO — CID 104690171

IUPAC1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
SMILESCCC1CCCCCN1c1ccc(C(C)=O)cc1F
InChIInChI=1S/C16H22FNO/c1-3-14-7-5-4-6-10-18(14)16-9-8-13(12(2)19)11-15(16)17/h8-9,11,14H,3-7,10H2,1-2H3
InChIKeyUMISQEYGSZJICO-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.19
Rot. Bonds3

About 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone

1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone (PubChem CID 104690171) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
PubChem CID104690171
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
SMILESCCC1CCCCCN1c1ccc(C(C)=O)cc1F
InChIInChI=1S/C16H22FNO/c1-3-14-7-5-4-6-10-18(14)16-9-8-13(12(2)19)11-15(16)17/h8-9,11,14H,3-7,10H2,1-2H3
InChIKeyUMISQEYGSZJICO-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
CID 104690142
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
CID 104689833
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
CID 60973753
4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
CID 114017910
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060904
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
1-[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]butan-2-amine
CID 63787296
4-(4-acetyl-2-fluorophenyl)-3-ethylpiperazin-2-one
CID 55216726

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone (CID 104690171) is 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone is CCC1CCCCCN1c1ccc(C(C)=O)cc1F.
What is the InChIKey of 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone?
The InChIKey is UMISQEYGSZJICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-3-14-7-5-4-6-10-18(14)16-9-8-13(12(2)19)11-15(16)17/h8-9,11,14H,3-7,10H2,1-2H3.
What are the key properties of 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone?
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone has a molecular weight of 263.36 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone is sourced from PubChem (CID 104690171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).