7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid

C12H19F2NO3 — CID 146471459

IUPAC7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid
SMILESC=CCCC(=O)NC(CCCCC(F)F)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-2-3-8-11(16)15-9(12(17)18)6-4-5-7-10(13)14/h2,9-10H,1,3-8H2,(H,15,16)(H,17,18)
InChIKeyCEXFHDAMVHTSIN-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.35
Rot. Bonds10

About 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid

7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid (PubChem CID 146471459) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid.

Molecular Properties

Compound Name7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid
PubChem CID146471459
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid
SMILESC=CCCC(=O)NC(CCCCC(F)F)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-2-3-8-11(16)15-9(12(17)18)6-4-5-7-10(13)14/h2,9-10H,1,3-8H2,(H,15,16)(H,17,18)
InChIKeyCEXFHDAMVHTSIN-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
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 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
The IUPAC name of 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid (CID 146471459) is 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid.
What is the SMILES notation for 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
The canonical SMILES for 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid is C=CCCC(=O)NC(CCCCC(F)F)C(=O)O.
What is the InChIKey of 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
The InChIKey is CEXFHDAMVHTSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-2-3-8-11(16)15-9(12(17)18)6-4-5-7-10(13)14/h2,9-10H,1,3-8H2,(H,15,16)(H,17,18).
What are the key properties of 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid has a molecular weight of 263.28 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid is sourced from PubChem (CID 146471459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).