[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate

C14H15F3N4O3 — CID 171535135

IUPAC[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate
SMILESC=C(C/C(N)=N/N)C(=O)OC1(c2ccc(C(F)(F)F)cn2)COC1
InChIInChI=1S/C14H15F3N4O3/c1-8(4-11(18)21-19)12(22)24-13(6-23-7-13)10-3-2-9(5-20-10)14(15,16)17/h2-3,5H,1,4,6-7,19H2,(H2,18,21)
InChIKeyVHNAJKODKCVFNK-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.05
Rot. Bonds5

About [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate

[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate (PubChem CID 171535135) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate.

Molecular Properties

Compound Name[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate
PubChem CID171535135
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate
SMILESC=C(C/C(N)=N/N)C(=O)OC1(c2ccc(C(F)(F)F)cn2)COC1
InChIInChI=1S/C14H15F3N4O3/c1-8(4-11(18)21-19)12(22)24-13(6-23-7-13)10-3-2-9(5-20-10)14(15,16)17/h2-3,5H,1,4,6-7,19H2,(H2,18,21)
InChIKeyVHNAJKODKCVFNK-UHFFFAOYSA-N
XLogP1.05
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
CID 163274363
3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
CID 167462540
1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 112706925
4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-amine;dihydrochloride
CID 159831242
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
CID 167462554
2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane
CID 167682262
N'-amino-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 2746581
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
CID 167462558
1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 176896908
N-[(4-hydroxyoxan-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115664962
(2S)-2-hydroxy-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 100650710
5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 114162427

Frequently Asked Questions

What is the IUPAC name of [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate?
The IUPAC name of [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate (CID 171535135) is [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate.
What is the SMILES notation for [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate?
The canonical SMILES for [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate is C=C(C/C(N)=N/N)C(=O)OC1(c2ccc(C(F)(F)F)cn2)COC1.
What is the InChIKey of [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate?
The InChIKey is VHNAJKODKCVFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-8(4-11(18)21-19)12(22)24-13(6-23-7-13)10-3-2-9(5-20-10)14(15,16)17/h2-3,5H,1,4,6-7,19H2,(H2,18,21).
What are the key properties of [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate?
[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate has a molecular weight of 344.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate is sourced from PubChem (CID 171535135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).