(3S)-3-amino-2,2-difluorooctanoic acid

C8H15F2NO2 — CID 10823435

IUPAC(3S)-3-amino-2,2-difluorooctanoic acid
SMILESCCCCC[C@H](N)C(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2/c1-2-3-4-5-6(11)8(9,10)7(12)13/h6H,2-5,11H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyVSSYFEVUADCIMP-LURJTMIESA-N
MW195.21 g/mol
LogP1.61
Rot. Bonds6

About (3S)-3-amino-2,2-difluorooctanoic acid

(3S)-3-amino-2,2-difluorooctanoic acid (PubChem CID 10823435) has the molecular formula C8H15F2NO2 and a molecular weight of 195.21 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluorooctanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluorooctanoic acid
PubChem CID10823435
Molecular FormulaC8H15F2NO2
Molecular Weight195.21 g/mol
Exact Mass195.11
IUPAC Name(3S)-3-amino-2,2-difluorooctanoic acid
SMILESCCCCC[C@H](N)C(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2/c1-2-3-4-5-6(11)8(9,10)7(12)13/h6H,2-5,11H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyVSSYFEVUADCIMP-LURJTMIESA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluorooctanoic acid?
The IUPAC name of (3S)-3-amino-2,2-difluorooctanoic acid (CID 10823435) is (3S)-3-amino-2,2-difluorooctanoic acid.
What is the SMILES notation for (3S)-3-amino-2,2-difluorooctanoic acid?
The canonical SMILES for (3S)-3-amino-2,2-difluorooctanoic acid is CCCCC[C@H](N)C(F)(F)C(=O)O.
What is the InChIKey of (3S)-3-amino-2,2-difluorooctanoic acid?
The InChIKey is VSSYFEVUADCIMP-LURJTMIESA-N. The full InChI is InChI=1S/C8H15F2NO2/c1-2-3-4-5-6(11)8(9,10)7(12)13/h6H,2-5,11H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-difluorooctanoic acid?
(3S)-3-amino-2,2-difluorooctanoic acid has a molecular weight of 195.21 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluorooctanoic acid is sourced from PubChem (CID 10823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).