3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide

C12H13F3N2O — CID 176904824

IUPAC3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide
SMILESCC(C)=CC(=O)NNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O/c1-8(2)7-11(18)17-16-10-5-3-9(4-6-10)12(13,14)15/h3-7,16H,1-2H3,(H,17,18)
InChIKeyCVUBNBJSVGQLBD-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.11
Rot. Bonds3

About 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide

3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide (PubChem CID 176904824) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide.

Molecular Properties

Compound Name3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide
PubChem CID176904824
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide
SMILESCC(C)=CC(=O)NNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O/c1-8(2)7-11(18)17-16-10-5-3-9(4-6-10)12(13,14)15/h3-7,16H,1-2H3,(H,17,18)
InChIKeyCVUBNBJSVGQLBD-UHFFFAOYSA-N
XLogP3.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54710314
[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
CID 56838966
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 8759888
N-(4-hydroxyphenyl)-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 161413842
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 44998962
4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 30822215
1-prop-1-en-2-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 108910439
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide?
The IUPAC name of 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide (CID 176904824) is 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide.
What is the SMILES notation for 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide?
The canonical SMILES for 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide is CC(C)=CC(=O)NNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide?
The InChIKey is CVUBNBJSVGQLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8(2)7-11(18)17-16-10-5-3-9(4-6-10)12(13,14)15/h3-7,16H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide?
3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide has a molecular weight of 258.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide is sourced from PubChem (CID 176904824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).