methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate

C14H19F2NO3 — CID 60964960

IUPACmethyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate
SMILESCOC(=O)CCCCC(N)c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H19F2NO3/c1-19-9-7-10(15)14(11(16)8-9)12(17)5-3-4-6-13(18)20-2/h7-8,12H,3-6,17H2,1-2H3
InChIKeySROUSFFGWQBLPG-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.71
Rot. Bonds7

About methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate

methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate (PubChem CID 60964960) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate
PubChem CID60964960
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Namemethyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate
SMILESCOC(=O)CCCCC(N)c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H19F2NO3/c1-19-9-7-10(15)14(11(16)8-9)12(17)5-3-4-6-13(18)20-2/h7-8,12H,3-6,17H2,1-2H3
InChIKeySROUSFFGWQBLPG-UHFFFAOYSA-N
XLogP2.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.71
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

(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
CID 171235409
1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
(3R)-3-amino-3-(2,6-difluoro-4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171215813
(2S)-2-amino-2-(2,6-difluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171215809
methyl 5-amino-5-(4,6-dimethoxypyrimidin-5-yl)pentanoate
CID 69082521
ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
CID 60861338
methyl 5-amino-5-(2,3,5,6-tetramethylphenyl)pentanoate
CID 54927569
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 5-amino-5-(2,4-difluorophenyl)pentanoate
CID 54927803
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate?
The IUPAC name of methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate (CID 60964960) is methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate.
What is the SMILES notation for methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate?
The canonical SMILES for methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate is COC(=O)CCCCC(N)c1c(F)cc(OC)cc1F.
What is the InChIKey of methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate?
The InChIKey is SROUSFFGWQBLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-19-9-7-10(15)14(11(16)8-9)12(17)5-3-4-6-13(18)20-2/h7-8,12H,3-6,17H2,1-2H3.
What are the key properties of methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate?
methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate has a molecular weight of 287.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate is sourced from PubChem (CID 60964960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).