5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid

C14H15F3N2O3 — CID 90848988

IUPAC5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid
SMILES[H]/N=C(/C/C(=N/c1ccccc1OC(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-8(2)22-11-6-4-3-5-9(11)19-10(13(20)21)7-12(18)14(15,16)17/h3-6,8,18H,7H2,1-2H3,(H,20,21)/b18-12-,19-10-
InChIKeyNAELWKHMFFFDME-BYNIGHJWSA-N
MW316.28 g/mol
LogP3.60
Rot. Bonds6

About 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid

5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid (PubChem CID 90848988) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid
PubChem CID90848988
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid
SMILES[H]/N=C(/C/C(=N/c1ccccc1OC(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-8(2)22-11-6-4-3-5-9(11)19-10(13(20)21)7-12(18)14(15,16)17/h3-6,8,18H,7H2,1-2H3,(H,20,21)/b18-12-,19-10-
InChIKeyNAELWKHMFFFDME-BYNIGHJWSA-N
XLogP3.60
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-propan-2-yloxyphenyl)diazenyl]pentane-2,4-dione
CID 91483530
methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate
CID 54424942
methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
CID 91287966
2-methyl-2-phenyl-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120700865
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
2-propan-2-yloxybenzoyl chloride
CID 15921914
dimethyl 2-(2-methoxyphenyl)iminobutanedioate
CID 90950078
2-imino-1-(2-propan-2-yloxyphenyl)ethanone
CID 91538765
3-propan-2-yloxy-2-(2,2,2-trifluoroethoxy)pyridine
CID 164741273
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551
N,N'-bis(2-propan-2-yloxyphenyl)oxamide
CID 108987298
2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid?
The IUPAC name of 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid (CID 90848988) is 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid is [H]/N=C(/C/C(=N/c1ccccc1OC(C)C)C(=O)O)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid?
The InChIKey is NAELWKHMFFFDME-BYNIGHJWSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-8(2)22-11-6-4-3-5-9(11)19-10(13(20)21)7-12(18)14(15,16)17/h3-6,8,18H,7H2,1-2H3,(H,20,21)/b18-12-,19-10-.
What are the key properties of 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid?
5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid has a molecular weight of 316.28 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-imino-2-(2-propan-2-yloxyphenyl)iminopentanoic acid is sourced from PubChem (CID 90848988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).