2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid

C9H15F2NO2 — CID 166047489

IUPAC2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid
SMILESCC(C)/N=C(\C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-5(2)7(12-6(3)4)9(10,11)8(13)14/h5-6H,1-4H3,(H,13,14)/b12-7+
InChIKeyFVIPSZLBACOXFA-KPKJPENVSA-N
MW207.22 g/mol
LogP2.21
Rot. Bonds4

About 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid

2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid (PubChem CID 166047489) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid
PubChem CID166047489
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid
SMILESCC(C)/N=C(\C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-5(2)7(12-6(3)4)9(10,11)8(13)14/h5-6H,1-4H3,(H,13,14)/b12-7+
InChIKeyFVIPSZLBACOXFA-KPKJPENVSA-N
XLogP2.21
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic 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

2-Methyl-3-methyliminopentanoic acid
CID 57232250
3-Butylimino-2-methylpentanoic acid
CID 57245045
2-Methyl-3-(2-methylpropylimino)pentanoic acid
CID 91329202

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid (CID 166047489) is 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid is CC(C)/N=C(\C(C)C)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid?
The InChIKey is FVIPSZLBACOXFA-KPKJPENVSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-5(2)7(12-6(3)4)9(10,11)8(13)14/h5-6H,1-4H3,(H,13,14)/b12-7+.
What are the key properties of 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid?
2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid has a molecular weight of 207.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-propan-2-yliminopentanoic acid is sourced from PubChem (CID 166047489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).