7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid

C13H21F2NO3 — CID 146471646

IUPAC7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
SMILESC=CCCC(=O)N(C)C(CCCCC(F)F)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-3-4-9-12(17)16(2)10(13(18)19)7-5-6-8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,18,19)
InChIKeyLHNHXIACXNGAHK-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.69
Rot. Bonds10

About 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid

7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid (PubChem CID 146471646) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
PubChem CID146471646
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
SMILESC=CCCC(=O)N(C)C(CCCCC(F)F)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-3-4-9-12(17)16(2)10(13(18)19)7-5-6-8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,18,19)
InChIKeyLHNHXIACXNGAHK-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-[methyl(pent-4-enoyl)amino]heptanoic acid?
The IUPAC name of 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid (CID 146471646) is 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid.
What is the SMILES notation for 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid?
The canonical SMILES for 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid is C=CCCC(=O)N(C)C(CCCCC(F)F)C(=O)O.
What is the InChIKey of 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid?
The InChIKey is LHNHXIACXNGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-3-4-9-12(17)16(2)10(13(18)19)7-5-6-8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,18,19).
What are the key properties of 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid?
7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid has a molecular weight of 277.31 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid is sourced from PubChem (CID 146471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).