5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine

C9H8F3N5 — CID 170485602

IUPAC5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine
SMILES[N-]=[N+]=NCCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3N5/c10-9(11,12)8-14-5-7(6-15-8)3-1-2-4-16-17-13/h1,3,5-6H,2,4H2
InChIKeyPHKNSJXWSGQRCF-UHFFFAOYSA-N
MW243.19 g/mol
LogP3.21
Rot. Bonds4

About 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine

5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 170485602) has the molecular formula C9H8F3N5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine
PubChem CID170485602
Molecular FormulaC9H8F3N5
Molecular Weight243.19 g/mol
Exact Mass243.07
IUPAC Name5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine
SMILES[N-]=[N+]=NCCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3N5/c10-9(11,12)8-14-5-7(6-15-8)3-1-2-4-16-17-13/h1,3,5-6H,2,4H2
InChIKeyPHKNSJXWSGQRCF-UHFFFAOYSA-N
XLogP3.21
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-azidobut-1-enyl)-3-(trifluoromethyl)pyridin-2-amine
CID 170485854
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-en-1-ol
CID 170476886
5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine
CID 170485000
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170485890
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile
CID 170486143
5-(4-azidobut-1-enyl)-2-methoxy-3-methylpyridine
CID 170485359
5-(4-azidobut-1-enyl)-1H-pyrazolo[5,4-b]pyridine
CID 170485417
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
2-(4-azidobut-1-enyl)pyrazine
CID 150773424
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
2-(4-azidobut-1-enyl)-3,5-dimethylpyridine
CID 170484989
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104

Frequently Asked Questions

What is the IUPAC name of 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine (CID 170485602) is 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine is [N-]=[N+]=NCCC=Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is PHKNSJXWSGQRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5/c10-9(11,12)8-14-5-7(6-15-8)3-1-2-4-16-17-13/h1,3,5-6H,2,4H2.
What are the key properties of 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine?
5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 243.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 170485602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).