methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate

C12H14F2N2O5 — CID 63599736

IUPACmethyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cc(F)c([N+](=O)[O-])cc1F)C(=O)OC
InChIInChI=1S/C12H14F2N2O5/c1-15-9(12(17)20-2)3-4-21-11-6-7(13)10(16(18)19)5-8(11)14/h5-6,9,15H,3-4H2,1-2H3
InChIKeyDAJBGWYOCPFICQ-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.40
Rot. Bonds7

About methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate

methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate (PubChem CID 63599736) has the molecular formula C12H14F2N2O5 and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
PubChem CID63599736
Molecular FormulaC12H14F2N2O5
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1cc(F)c([N+](=O)[O-])cc1F)C(=O)OC
InChIInChI=1S/C12H14F2N2O5/c1-15-9(12(17)20-2)3-4-21-11-6-7(13)10(16(18)19)5-8(11)14/h5-6,9,15H,3-4H2,1-2H3
InChIKeyDAJBGWYOCPFICQ-UHFFFAOYSA-N
XLogP1.40
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
methyl 4-(2,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63039133
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63269811
4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
CID 63599027
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63035666
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate (CID 63599736) is methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate is CNC(CCOc1cc(F)c([N+](=O)[O-])cc1F)C(=O)OC.
What is the InChIKey of methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate?
The InChIKey is DAJBGWYOCPFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O5/c1-15-9(12(17)20-2)3-4-21-11-6-7(13)10(16(18)19)5-8(11)14/h5-6,9,15H,3-4H2,1-2H3.
What are the key properties of methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate?
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate has a molecular weight of 304.25 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 63599736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).