4,4-difluoro-8-(methylamino)oct-2-enoic acid

C9H15F2NO2 — CID 140994394

IUPAC4,4-difluoro-8-(methylamino)oct-2-enoic acid
SMILESCNCCCCC(F)(F)C=CC(=O)O
InChIInChI=1S/C9H15F2NO2/c1-12-7-3-2-5-9(10,11)6-4-8(13)14/h4,6,12H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyGJKINFJCHULFSG-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.65
Rot. Bonds7

About 4,4-difluoro-8-(methylamino)oct-2-enoic acid

4,4-difluoro-8-(methylamino)oct-2-enoic acid (PubChem CID 140994394) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 4,4-difluoro-8-(methylamino)oct-2-enoic acid.

Molecular Properties

Compound Name4,4-difluoro-8-(methylamino)oct-2-enoic acid
PubChem CID140994394
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name4,4-difluoro-8-(methylamino)oct-2-enoic acid
SMILESCNCCCCC(F)(F)C=CC(=O)O
InChIInChI=1S/C9H15F2NO2/c1-12-7-3-2-5-9(10,11)6-4-8(13)14/h4,6,12H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyGJKINFJCHULFSG-UHFFFAOYSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-8-(methylamino)oct-2-enoic acid?
The IUPAC name of 4,4-difluoro-8-(methylamino)oct-2-enoic acid (CID 140994394) is 4,4-difluoro-8-(methylamino)oct-2-enoic acid.
What is the SMILES notation for 4,4-difluoro-8-(methylamino)oct-2-enoic acid?
The canonical SMILES for 4,4-difluoro-8-(methylamino)oct-2-enoic acid is CNCCCCC(F)(F)C=CC(=O)O.
What is the InChIKey of 4,4-difluoro-8-(methylamino)oct-2-enoic acid?
The InChIKey is GJKINFJCHULFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-12-7-3-2-5-9(10,11)6-4-8(13)14/h4,6,12H,2-3,5,7H2,1H3,(H,13,14).
What are the key properties of 4,4-difluoro-8-(methylamino)oct-2-enoic acid?
4,4-difluoro-8-(methylamino)oct-2-enoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-8-(methylamino)oct-2-enoic acid is sourced from PubChem (CID 140994394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).