2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid

C14H19F3N2O3 — CID 88864349

IUPAC2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid
SMILESN#CC(CCCC(F)(F)F)C1CCC(=NOCC(=O)O)CC1
InChIInChI=1S/C14H19F3N2O3/c15-14(16,17)7-1-2-11(8-18)10-3-5-12(6-4-10)19-22-9-13(20)21/h10-11H,1-7,9H2,(H,20,21)/b19-12-
InChIKeyDJPKVLGDOQAOQT-UNOMPAQXSA-N
MW320.31 g/mol
LogP3.51
Rot. Bonds7

About 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid

2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid (PubChem CID 88864349) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid
PubChem CID88864349
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid
SMILESN#CC(CCCC(F)(F)F)C1CCC(=NOCC(=O)O)CC1
InChIInChI=1S/C14H19F3N2O3/c15-14(16,17)7-1-2-11(8-18)10-3-5-12(6-4-10)19-22-9-13(20)21/h10-11H,1-7,9H2,(H,20,21)/b19-12-
InChIKeyDJPKVLGDOQAOQT-UNOMPAQXSA-N
XLogP3.51
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid (CID 88864349) is 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid is N#CC(CCCC(F)(F)F)C1CCC(=NOCC(=O)O)CC1.
What is the InChIKey of 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid?
The InChIKey is DJPKVLGDOQAOQT-UNOMPAQXSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c15-14(16,17)7-1-2-11(8-18)10-3-5-12(6-4-10)19-22-9-13(20)21/h10-11H,1-7,9H2,(H,20,21)/b19-12-.
What are the key properties of 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid?
2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid has a molecular weight of 320.31 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-cyano-5,5,5-trifluoropentyl)cyclohexylidene]amino]oxyacetic acid is sourced from PubChem (CID 88864349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).