2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid

C9H15F2NO2 — CID 165462084

IUPAC2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(CC(F)(F)C(=O)O)C(C)C
InChIInChI=1S/C9H15F2NO2/c1-4-5-12(7(2)3)6-9(10,11)8(13)14/h4,7H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyWOWXZUDLQHEEEZ-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.60
Rot. Bonds6

About 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid

2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid (PubChem CID 165462084) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid
PubChem CID165462084
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(CC(F)(F)C(=O)O)C(C)C
InChIInChI=1S/C9H15F2NO2/c1-4-5-12(7(2)3)6-9(10,11)8(13)14/h4,7H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyWOWXZUDLQHEEEZ-UHFFFAOYSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid (CID 165462084) is 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid is C=CCN(CC(F)(F)C(=O)O)C(C)C.
What is the InChIKey of 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
The InChIKey is WOWXZUDLQHEEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-4-5-12(7(2)3)6-9(10,11)8(13)14/h4,7H,1,5-6H2,2-3H3,(H,13,14).
What are the key properties of 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[propan-2-yl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 165462084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).