2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid

C14H21F2NO2 — CID 145300792

IUPAC2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid
SMILESC=C/C=C(\C=C)CNC(CC(C)(C)C(F)F)C(=O)O
InChIInChI=1S/C14H21F2NO2/c1-5-7-10(6-2)9-17-11(12(18)19)8-14(3,4)13(15)16/h5-7,11,13,17H,1-2,8-9H2,3-4H3,(H,18,19)/b10-7+
InChIKeyYXTXVKDFWSFIMY-JXMROGBWSA-N
MW273.32 g/mol
LogP3.01
Rot. Bonds9

About 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid

2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid (PubChem CID 145300792) has the molecular formula C14H21F2NO2 and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid
PubChem CID145300792
Molecular FormulaC14H21F2NO2
Molecular Weight273.32 g/mol
Exact Mass273.15
IUPAC Name2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid
SMILESC=C/C=C(\C=C)CNC(CC(C)(C)C(F)F)C(=O)O
InChIInChI=1S/C14H21F2NO2/c1-5-7-10(6-2)9-17-11(12(18)19)8-14(3,4)13(15)16/h5-7,11,13,17H,1-2,8-9H2,3-4H3,(H,18,19)/b10-7+
InChIKeyYXTXVKDFWSFIMY-JXMROGBWSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid (CID 145300792) is 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid is C=C/C=C(\C=C)CNC(CC(C)(C)C(F)F)C(=O)O.
What is the InChIKey of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid?
The InChIKey is YXTXVKDFWSFIMY-JXMROGBWSA-N. The full InChI is InChI=1S/C14H21F2NO2/c1-5-7-10(6-2)9-17-11(12(18)19)8-14(3,4)13(15)16/h5-7,11,13,17H,1-2,8-9H2,3-4H3,(H,18,19)/b10-7+.
What are the key properties of 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid?
2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid has a molecular weight of 273.32 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid is sourced from PubChem (CID 145300792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).