2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid

C9H15F2NO2 — CID 165466455

IUPAC2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid
SMILESC=CCCCN(C)CC(F)(F)C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-3-4-5-6-12(2)7-9(10,11)8(13)14/h3H,1,4-7H2,2H3,(H,13,14)
InChIKeyXMMKTPJBTIQKCI-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.60
Rot. Bonds7

About 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid

2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid (PubChem CID 165466455) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid
PubChem CID165466455
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid
SMILESC=CCCCN(C)CC(F)(F)C(=O)O
InChIInChI=1S/C9H15F2NO2/c1-3-4-5-6-12(2)7-9(10,11)8(13)14/h3H,1,4-7H2,2H3,(H,13,14)
InChIKeyXMMKTPJBTIQKCI-UHFFFAOYSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid (CID 165466455) is 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid is C=CCCCN(C)CC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid?
The InChIKey is XMMKTPJBTIQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-3-4-5-6-12(2)7-9(10,11)8(13)14/h3H,1,4-7H2,2H3,(H,13,14).
What are the key properties of 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid?
2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[methyl(pent-4-enyl)amino]propanoic acid is sourced from PubChem (CID 165466455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).