3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide

C15H15BrF3N3O2 — CID 144838111

IUPAC3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide
SMILESCNc1cccc(Br)c1/C=C/c1cc(C(F)(F)F)co1.NNC=O
InChIInChI=1S/C14H11BrF3NO.CH4N2O/c1-19-13-4-2-3-12(15)11(13)6-5-10-7-9(8-20-10)14(16,17)18;2-3-1-4/h2-8,19H,1H3;1H,2H2,(H,3,4)/b6-5+;
InChIKeyFMUYABQBYYVXEU-IPZCTEOASA-N
MW406.20 g/mol
LogP3.88
Rot. Bonds4

About 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide

3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide (PubChem CID 144838111) has the molecular formula C15H15BrF3N3O2 and a molecular weight of 406.20 g/mol. Its IUPAC name is 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide.

Molecular Properties

Compound Name3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide
PubChem CID144838111
Molecular FormulaC15H15BrF3N3O2
Molecular Weight406.20 g/mol
Exact Mass405.03
IUPAC Name3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide
SMILESCNc1cccc(Br)c1/C=C/c1cc(C(F)(F)F)co1.NNC=O
InChIInChI=1S/C14H11BrF3NO.CH4N2O/c1-19-13-4-2-3-12(15)11(13)6-5-10-7-9(8-20-10)14(16,17)18;2-3-1-4/h2-8,19H,1H3;1H,2H2,(H,3,4)/b6-5+;
InChIKeyFMUYABQBYYVXEU-IPZCTEOASA-N
XLogP3.88
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide?
The IUPAC name of 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide (CID 144838111) is 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide.
What is the SMILES notation for 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide?
The canonical SMILES for 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide is CNc1cccc(Br)c1/C=C/c1cc(C(F)(F)F)co1.NNC=O.
What is the InChIKey of 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide?
The InChIKey is FMUYABQBYYVXEU-IPZCTEOASA-N. The full InChI is InChI=1S/C14H11BrF3NO.CH4N2O/c1-19-13-4-2-3-12(15)11(13)6-5-10-7-9(8-20-10)14(16,17)18;2-3-1-4/h2-8,19H,1H3;1H,2H2,(H,3,4)/b6-5+;.
What are the key properties of 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide?
3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide has a molecular weight of 406.20 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-2-[(E)-2-[4-(trifluoromethyl)furan-2-yl]ethenyl]aniline;formohydrazide is sourced from PubChem (CID 144838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).