4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid

C12H14F3NO3 — CID 118886411

IUPAC4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid
SMILESCC1(F)C#CC(F)(F)CCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C12H14F3NO3/c1-11(13)4-5-12(14,15)6-7-16(8-11)9(17)2-3-10(18)19/h2-3,6-8H2,1H3,(H,18,19)
InChIKeyFAFHRQRUZOBPQZ-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.45
Rot. Bonds3

About 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid

4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid (PubChem CID 118886411) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid
PubChem CID118886411
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid
SMILESCC1(F)C#CC(F)(F)CCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C12H14F3NO3/c1-11(13)4-5-12(14,15)6-7-16(8-11)9(17)2-3-10(18)19/h2-3,6-8H2,1H3,(H,18,19)
InChIKeyFAFHRQRUZOBPQZ-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Oxo-4-(3,3,4,4-tetrafluoro-1-azacyclooct-5-yn-1-yl)butanoic acid
CID 89528395
4-Oxo-4-(3,3,6,6-tetrafluoro-1-azacyclooct-4-yn-1-yl)butanoic acid
CID 89528397
4-[Ethyl(prop-2-ynyl)amino]-4-oxobutanoic acid
CID 81796971
4-[Methyl(3,3,3-trifluoropropanoyl)amino]butanoic acid
CID 43151856
4-[Butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875519
4-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875573
4-[Methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60891370
4-Oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949185
4-Oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949294
4-[Ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 61603395
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299851
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302073

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid (CID 118886411) is 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid is CC1(F)C#CC(F)(F)CCN(C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid?
The InChIKey is FAFHRQRUZOBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(13)4-5-12(14,15)6-7-16(8-11)9(17)2-3-10(18)19/h2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid?
4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3,6,6-trifluoro-3-methyl-1-azacyclooct-4-yn-1-yl)butanoic acid is sourced from PubChem (CID 118886411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).