[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate

C12H14F2N2O3 — CID 63891251

IUPAC[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
SMILESCNC(=O)CCCOC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-16-11(17)3-2-4-19-12(18)7-5-10(15)9(14)6-8(7)13/h5-6H,2-4,15H2,1H3,(H,16,17)
InChIKeyZTHHNPJMHZUJKV-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.23
Rot. Bonds5

About [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate

[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate (PubChem CID 63891251) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
PubChem CID63891251
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
SMILESCNC(=O)CCCOC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-16-11(17)3-2-4-19-12(18)7-5-10(15)9(14)6-8(7)13/h5-6H,2-4,15H2,1H3,(H,16,17)
InChIKeyZTHHNPJMHZUJKV-UHFFFAOYSA-N
XLogP1.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
CID 63890602
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
2-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
CID 61492769
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate?
The IUPAC name of [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate (CID 63891251) is [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate?
The canonical SMILES for [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate is CNC(=O)CCCOC(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate?
The InChIKey is ZTHHNPJMHZUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-16-11(17)3-2-4-19-12(18)7-5-10(15)9(14)6-8(7)13/h5-6H,2-4,15H2,1H3,(H,16,17).
What are the key properties of [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate?
[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate has a molecular weight of 272.25 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 63891251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).