2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide

C18H16F3N3O2 — CID 134219121

IUPAC2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
SMILESC#CCCN(N)C(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N
InChIInChI=1S/C18H16F3N3O2/c1-2-3-10-24(23)17(25)15-11-13(6-9-16(15)22)12-4-7-14(8-5-12)26-18(19,20)21/h1,4-9,11H,3,10,22-23H2
InChIKeyPHJQOLWBCPXZFV-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.17
Rot. Bonds5

About 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide

2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide (PubChem CID 134219121) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide.

Molecular Properties

Compound Name2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
PubChem CID134219121
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
SMILESC#CCCN(N)C(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N
InChIInChI=1S/C18H16F3N3O2/c1-2-3-10-24(23)17(25)15-11-13(6-9-16(15)22)12-4-7-14(8-5-12)26-18(19,20)21/h1,4-9,11H,3,10,22-23H2
InChIKeyPHJQOLWBCPXZFV-UHFFFAOYSA-N
XLogP3.17
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219270
2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 146330631
2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 146330630
2-amino-N-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219135
tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 134219199
2-bromo-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 170794904
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090
2-amino-N-[[3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219146
2-amino-4-[4-(trifluoromethoxy)phenyl]phenol
CID 162558400
1-(2-amino-5-fluorophenyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 66660404
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The IUPAC name of 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide (CID 134219121) is 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide.
What is the SMILES notation for 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The canonical SMILES for 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide is C#CCCN(N)C(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N.
What is the InChIKey of 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The InChIKey is PHJQOLWBCPXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-2-3-10-24(23)17(25)15-11-13(6-9-16(15)22)12-4-7-14(8-5-12)26-18(19,20)21/h1,4-9,11H,3,10,22-23H2.
What are the key properties of 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide has a molecular weight of 363.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide is sourced from PubChem (CID 134219121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).