4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid

C12H13F2NO4 — CID 54867549

IUPAC4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO4/c13-12(14)19-9-3-1-8(2-4-9)7-15-10(16)5-6-11(17)18/h1-4,12H,5-7H2,(H,15,16)(H,17,18)
InChIKeyVJXSQQLJHRAAIY-UHFFFAOYSA-N
MW273.23 g/mol
LogP1.77
Rot. Bonds7

About 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid

4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 54867549) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID54867549
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO4/c13-12(14)19-9-3-1-8(2-4-9)7-15-10(16)5-6-11(17)18/h1-4,12H,5-7H2,(H,15,16)(H,17,18)
InChIKeyVJXSQQLJHRAAIY-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(difluoromethoxy)phenyl]methylamino]-5-oxopentanoic acid
CID 60941319
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
N-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypentanamide
CID 79200943
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119271340
N-[3-[[4-(difluoromethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 24644344
7-amino-N-[[4-(difluoromethoxy)phenyl]methyl]heptanamide;hydrochloride
CID 119689633
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302546
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-fluorophenyl)acetamide
CID 51181469
6-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]hexanoic acid
CID 119220006
2-(4-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 42007084
2-cyclopentyl-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 134029016

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid (CID 54867549) is 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is VJXSQQLJHRAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c13-12(14)19-9-3-1-8(2-4-9)7-15-10(16)5-6-11(17)18/h1-4,12H,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 273.23 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54867549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).