4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid

C14H17F2NO4 — CID 65302546

IUPAC4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-14(2,12(19)20)7-11(18)17-8-9-3-5-10(6-4-9)21-13(15)16/h3-6,13H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyACQGJVWQAZHEJE-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.41
Rot. Bonds7

About 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302546) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302546
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-14(2,12(19)20)7-11(18)17-8-9-3-5-10(6-4-9)21-13(15)16/h3-6,13H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyACQGJVWQAZHEJE-UHFFFAOYSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119271340
5-[[4-(difluoromethoxy)phenyl]methylamino]-5-oxopentanoic acid
CID 60941319
N-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypentanamide
CID 79200943
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 42005185
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302280
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)butanamide
CID 62839259
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-fluorophenyl)acetamide
CID 51181469
2-[4-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109978
2-cyclopentyl-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 134029016

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302546) is 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NCc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ACQGJVWQAZHEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-14(2,12(19)20)7-11(18)17-8-9-3-5-10(6-4-9)21-13(15)16/h3-6,13H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 301.29 g/mol, XLogP of 2.41, 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]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).