methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate

C13H15F4NO3 — CID 103289999

IUPACmethyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
SMILESCCCNC(COc1c(F)c(F)cc(F)c1F)C(=O)OC
InChIInChI=1S/C13H15F4NO3/c1-3-4-18-9(13(19)20-2)6-21-12-10(16)7(14)5-8(15)11(12)17/h5,9,18H,3-4,6H2,1-2H3
InChIKeySVQFGODHTTWDPZ-UHFFFAOYSA-N
MW309.26 g/mol
LogP2.16
Rot. Bonds7

About methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate

methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate (PubChem CID 103289999) has the molecular formula C13H15F4NO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
PubChem CID103289999
Molecular FormulaC13H15F4NO3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
SMILESCCCNC(COc1c(F)c(F)cc(F)c1F)C(=O)OC
InChIInChI=1S/C13H15F4NO3/c1-3-4-18-9(13(19)20-2)6-21-12-10(16)7(14)5-8(15)11(12)17/h5,9,18H,3-4,6H2,1-2H3
InChIKeySVQFGODHTTWDPZ-UHFFFAOYSA-N
XLogP2.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103290033
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
methyl 3-(3-fluoro-4-methylphenoxy)-2-(propylamino)propanoate
CID 107170379
N-[1-cyclopropyl-2-(2,3,5,6-tetrafluorophenoxy)ethyl]propan-1-amine
CID 103289329
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 145399399
methyl 4-(5-fluoro-2-methylphenoxy)-2-(propylamino)butanoate
CID 102983852
methyl 2-(propylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoate
CID 66277657
(2R)-1-(2,3,5,6-tetrafluorophenoxy)propan-2-amine
CID 103289142
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The IUPAC name of methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate (CID 103289999) is methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate.
What is the SMILES notation for methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The canonical SMILES for methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate is CCCNC(COc1c(F)c(F)cc(F)c1F)C(=O)OC.
What is the InChIKey of methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
The InChIKey is SVQFGODHTTWDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO3/c1-3-4-18-9(13(19)20-2)6-21-12-10(16)7(14)5-8(15)11(12)17/h5,9,18H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate?
methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate has a molecular weight of 309.26 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoate is sourced from PubChem (CID 103289999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).