2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide

C16H12F3N3O2 — CID 87696282

IUPAC2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide
SMILESO=C(NCC#Cc1ccc(OCc2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)15(23)20-10-4-7-13-8-9-14(22-21-13)24-11-12-5-2-1-3-6-12/h1-3,5-6,8-9H,10-11H2,(H,20,23)
InChIKeyGCDMWRUVWKFMHV-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.09
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide

2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide (PubChem CID 87696282) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide
PubChem CID87696282
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide
SMILESO=C(NCC#Cc1ccc(OCc2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)15(23)20-10-4-7-13-8-9-14(22-21-13)24-11-12-5-2-1-3-6-12/h1-3,5-6,8-9H,10-11H2,(H,20,23)
InChIKeyGCDMWRUVWKFMHV-UHFFFAOYSA-N
XLogP2.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-bis(phenylmethoxy)pyridazine
CID 68982842
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
2,2,2-trifluoro-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 130158368
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate
CID 88997181
methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
CID 162785880
ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid
CID 91075341
(6-phenylmethoxypyridazin-3-yl)methanamine
CID 62291717
2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide
CID 121415612
N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86632758
N,N-dimethyl-2-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 135241731
N-but-2-ynyl-2,2,2-trifluoroacetamide
CID 115867465

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide (CID 87696282) is 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide is O=C(NCC#Cc1ccc(OCc2ccccc2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide?
The InChIKey is GCDMWRUVWKFMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)15(23)20-10-4-7-13-8-9-14(22-21-13)24-11-12-5-2-1-3-6-12/h1-3,5-6,8-9H,10-11H2,(H,20,23).
What are the key properties of 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide?
2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide has a molecular weight of 335.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide is sourced from PubChem (CID 87696282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).