(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium

C14H21FNO2+ — CID 4167909

IUPAC(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium
SMILESCCOC(=O)CCCC[NH2+]Cc1ccccc1F
InChIInChI=1S/C14H20FNO2/c1-2-18-14(17)9-5-6-10-16-11-12-7-3-4-8-13(12)15/h3-4,7-8,16H,2,5-6,9-11H2,1H3/p+1
InChIKeyPQRAVXOOIGYTDF-UHFFFAOYSA-O
MW254.32 g/mol
LogP1.62
Rot. Bonds8

About (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium

(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium (PubChem CID 4167909) has the molecular formula C14H21FNO2+ and a molecular weight of 254.32 g/mol. Its IUPAC name is (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium
PubChem CID4167909
Molecular FormulaC14H21FNO2+
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium
SMILESCCOC(=O)CCCC[NH2+]Cc1ccccc1F
InChIInChI=1S/C14H20FNO2/c1-2-18-14(17)9-5-6-10-16-11-12-7-3-4-8-13(12)15/h3-4,7-8,16H,2,5-6,9-11H2,1H3/p+1
InChIKeyPQRAVXOOIGYTDF-UHFFFAOYSA-O
XLogP1.62
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium
CID 4164983
ethyl 3-[(2-fluorophenyl)methoxy]propanoate
CID 63931594
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
diethyl hexanedioate
CID 160747628
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium?
The IUPAC name of (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium (CID 4167909) is (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium.
What is the SMILES notation for (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium?
The canonical SMILES for (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium is CCOC(=O)CCCC[NH2+]Cc1ccccc1F.
What is the InChIKey of (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium?
The InChIKey is PQRAVXOOIGYTDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20FNO2/c1-2-18-14(17)9-5-6-10-16-11-12-7-3-4-8-13(12)15/h3-4,7-8,16H,2,5-6,9-11H2,1H3/p+1.
What are the key properties of (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium?
(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium has a molecular weight of 254.32 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium is sourced from PubChem (CID 4167909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).