methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate

C12H13F3N2O2 — CID 72942224

IUPACmethyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate
SMILESCOC(=O)CC/C(=N/Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-19-11(18)8-7-10(12(13,14)15)17-16-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3/b17-10-
InChIKeyVEKMXIUJWWVOMK-YVLHZVERSA-N
MW274.24 g/mol
LogP2.97
Rot. Bonds5

About methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate

methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate (PubChem CID 72942224) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate.

Molecular Properties

Compound Namemethyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate
PubChem CID72942224
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Namemethyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate
SMILESCOC(=O)CC/C(=N/Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-19-11(18)8-7-10(12(13,14)15)17-16-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3/b17-10-
InChIKeyVEKMXIUJWWVOMK-YVLHZVERSA-N
XLogP2.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.97
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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Related Compounds

methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 72942205
methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
CID 16646134
(1E)-N-phenylethanehydrazonoyl fluoride
CID 118400249
methyl 5-anilino-6,6,6-trifluorohexanoate
CID 46193888
(1Z)-2,2,2-trifluoro-N-phenylethanehydrazonoyl bromide
CID 12914828
methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
CID 10928502
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
ethyl 2-[[2-[4-(phenylhydrazinylidene)pentanoylamino]acetyl]amino]acetate
CID 3281157
N-[(2,2,2-trifluoro-1-phenylethylidene)amino]aniline
CID 86021252
N'-anilino-2-oxopropanimidamide
CID 6340113
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate?
The IUPAC name of methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate (CID 72942224) is methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate.
What is the SMILES notation for methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate?
The canonical SMILES for methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate is COC(=O)CC/C(=N/Nc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate?
The InChIKey is VEKMXIUJWWVOMK-YVLHZVERSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-19-11(18)8-7-10(12(13,14)15)17-16-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3/b17-10-.
What are the key properties of methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate?
methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate has a molecular weight of 274.24 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate is sourced from PubChem (CID 72942224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).