4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C10H17F2NO3 — CID 115405506

IUPAC4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-6(2)10(3,9(15)16)4-8(14)13-5-7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyLACWMNZGDZQDHP-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.50
Rot. Bonds6

About 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 115405506) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID115405506
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-6(2)10(3,9(15)16)4-8(14)13-5-7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyLACWMNZGDZQDHP-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214917
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54931765
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 113494470
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691
2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
CID 43529425
2-methyl-4-(4-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529154
2-methyl-4-oxo-2-propan-2-yl-4-(pyridin-2-ylmethylamino)butanoic acid
CID 43529648
4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61241356
4-[(1-ethylcyclobutyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 114107533
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
CID 82940325

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 115405506) is 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCC(F)F)C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is LACWMNZGDZQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-6(2)10(3,9(15)16)4-8(14)13-5-7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 115405506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).