ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate

C15H22FNO3 — CID 60861338

IUPACethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(OC)cc1F
InChIInChI=1S/C15H22FNO3/c1-3-20-15(18)7-5-4-6-14(17)12-9-8-11(19-2)10-13(12)16/h8-10,14H,3-7,17H2,1-2H3
InChIKeySUNKUWCHTANGGN-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.96
Rot. Bonds8

About ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate

ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate (PubChem CID 60861338) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
PubChem CID60861338
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Nameethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc(OC)cc1F
InChIInChI=1S/C15H22FNO3/c1-3-20-15(18)7-5-4-6-14(17)12-9-8-11(19-2)10-13(12)16/h8-10,14H,3-7,17H2,1-2H3
InChIKeySUNKUWCHTANGGN-UHFFFAOYSA-N
XLogP2.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
CID 60861847
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
(4S)-4-amino-4-(2-fluoro-4-methoxyphenyl)butan-1-ol
CID 171219632
(1R)-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171200074
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
3-ethoxy-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 103397334
1-(2-fluoro-4-methoxyphenyl)-4-methoxybutan-1-amine
CID 114856693
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate (CID 60861338) is ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate is CCOC(=O)CCCCC(N)c1ccc(OC)cc1F.
What is the InChIKey of ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate?
The InChIKey is SUNKUWCHTANGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-3-20-15(18)7-5-4-6-14(17)12-9-8-11(19-2)10-13(12)16/h8-10,14H,3-7,17H2,1-2H3.
What are the key properties of ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate?
ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate has a molecular weight of 283.34 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate is sourced from PubChem (CID 60861338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).