2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid

C8H12F3NO3 — CID 104889945

IUPAC2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid
SMILESCC(CCCC(F)(F)F)=NOCC(=O)O
InChIInChI=1S/C8H12F3NO3/c1-6(12-15-5-7(13)14)3-2-4-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyAZCLNSVZQJYDTA-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.20
Rot. Bonds6

About 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid

2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid (PubChem CID 104889945) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid.

Molecular Properties

Compound Name2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid
PubChem CID104889945
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid
SMILESCC(CCCC(F)(F)F)=NOCC(=O)O
InChIInChI=1S/C8H12F3NO3/c1-6(12-15-5-7(13)14)3-2-4-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyAZCLNSVZQJYDTA-UHFFFAOYSA-N
XLogP2.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(heptan-2-ylideneamino)oxyacetic acid
CID 80558488
2-(pentan-2-ylideneamino)oxyacetic acid
CID 77013180
2-(3-methylbutan-2-ylideneamino)oxyacetic acid
CID 77013154
2-[(E)-1-(1-methylcyclopropyl)ethylideneamino]oxyacetic acid
CID 167352426
2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid
CID 139309073
methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
CID 134893910
2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659066
8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
CID 116536112
5,5-difluorohexanoic acid
CID 53418167
1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 107502589
2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
CID 115521461
5,5,5-trifluoro-N-(methoxymethyl)pentanamide
CID 87257308

Frequently Asked Questions

What is the IUPAC name of 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid?
The IUPAC name of 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid (CID 104889945) is 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid.
What is the SMILES notation for 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid?
The canonical SMILES for 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid is CC(CCCC(F)(F)F)=NOCC(=O)O.
What is the InChIKey of 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid?
The InChIKey is AZCLNSVZQJYDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-6(12-15-5-7(13)14)3-2-4-8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid?
2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid has a molecular weight of 227.18 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid is sourced from PubChem (CID 104889945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).