3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide

C18H20F3N3OS — CID 144837854

IUPAC3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide
SMILESCNc1cccc(C2CC2)c1/C=C/c1ccc(C(F)(F)F)s1.NNC=O
InChIInChI=1S/C17H16F3NS.CH4N2O/c1-21-15-4-2-3-13(11-5-6-11)14(15)9-7-12-8-10-16(22-12)17(18,19)20;2-3-1-4/h2-4,7-11,21H,5-6H2,1H3;1H,2H2,(H,3,4)/b9-7+;
InChIKeyDXUMKXCWZGJBJK-BXTVWIJMSA-N
MW383.44 g/mol
LogP4.46
Rot. Bonds5

About 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide

3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide (PubChem CID 144837854) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide.

Molecular Properties

Compound Name3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide
PubChem CID144837854
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide
SMILESCNc1cccc(C2CC2)c1/C=C/c1ccc(C(F)(F)F)s1.NNC=O
InChIInChI=1S/C17H16F3NS.CH4N2O/c1-21-15-4-2-3-13(11-5-6-11)14(15)9-7-12-8-10-16(22-12)17(18,19)20;2-3-1-4/h2-4,7-11,21H,5-6H2,1H3;1H,2H2,(H,3,4)/b9-7+;
InChIKeyDXUMKXCWZGJBJK-BXTVWIJMSA-N
XLogP4.46
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.46
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-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide?
The IUPAC name of 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide (CID 144837854) is 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide.
What is the SMILES notation for 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide?
The canonical SMILES for 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide is CNc1cccc(C2CC2)c1/C=C/c1ccc(C(F)(F)F)s1.NNC=O.
What is the InChIKey of 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide?
The InChIKey is DXUMKXCWZGJBJK-BXTVWIJMSA-N. The full InChI is InChI=1S/C17H16F3NS.CH4N2O/c1-21-15-4-2-3-13(11-5-6-11)14(15)9-7-12-8-10-16(22-12)17(18,19)20;2-3-1-4/h2-4,7-11,21H,5-6H2,1H3;1H,2H2,(H,3,4)/b9-7+;.
What are the key properties of 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide?
3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide has a molecular weight of 383.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-methyl-2-[(E)-2-[5-(trifluoromethyl)thiophen-2-yl]ethenyl]aniline;formohydrazide is sourced from PubChem (CID 144837854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).