4,4-difluoro-7-(methylamino)hept-2-enoic acid

C8H13F2NO2 — CID 141056089

IUPAC4,4-difluoro-7-(methylamino)hept-2-enoic acid
SMILESCNCCCC(F)(F)C=CC(=O)O
InChIInChI=1S/C8H13F2NO2/c1-11-6-2-4-8(9,10)5-3-7(12)13/h3,5,11H,2,4,6H2,1H3,(H,12,13)
InChIKeyCIQNBUCRLVBEPZ-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.26
Rot. Bonds6

About 4,4-difluoro-7-(methylamino)hept-2-enoic acid

4,4-difluoro-7-(methylamino)hept-2-enoic acid (PubChem CID 141056089) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 4,4-difluoro-7-(methylamino)hept-2-enoic acid.

Molecular Properties

Compound Name4,4-difluoro-7-(methylamino)hept-2-enoic acid
PubChem CID141056089
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name4,4-difluoro-7-(methylamino)hept-2-enoic acid
SMILESCNCCCC(F)(F)C=CC(=O)O
InChIInChI=1S/C8H13F2NO2/c1-11-6-2-4-8(9,10)5-3-7(12)13/h3,5,11H,2,4,6H2,1H3,(H,12,13)
InChIKeyCIQNBUCRLVBEPZ-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.26
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-7-(methylamino)hept-2-enoic acid?
The IUPAC name of 4,4-difluoro-7-(methylamino)hept-2-enoic acid (CID 141056089) is 4,4-difluoro-7-(methylamino)hept-2-enoic acid.
What is the SMILES notation for 4,4-difluoro-7-(methylamino)hept-2-enoic acid?
The canonical SMILES for 4,4-difluoro-7-(methylamino)hept-2-enoic acid is CNCCCC(F)(F)C=CC(=O)O.
What is the InChIKey of 4,4-difluoro-7-(methylamino)hept-2-enoic acid?
The InChIKey is CIQNBUCRLVBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-11-6-2-4-8(9,10)5-3-7(12)13/h3,5,11H,2,4,6H2,1H3,(H,12,13).
What are the key properties of 4,4-difluoro-7-(methylamino)hept-2-enoic acid?
4,4-difluoro-7-(methylamino)hept-2-enoic acid has a molecular weight of 193.19 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-7-(methylamino)hept-2-enoic acid is sourced from PubChem (CID 141056089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).