1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone

C12H12FN3O — CID 170485561

IUPAC1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1F
InChIInChI=1S/C12H12FN3O/c1-9(17)11-8-10(5-6-12(11)13)4-2-3-7-15-16-14/h2,4-6,8H,3,7H2,1H3
InChIKeyHGOUZMCAHGHDCH-UHFFFAOYSA-N
MW233.25 g/mol
LogP3.74
Rot. Bonds5

About 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone

1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone (PubChem CID 170485561) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
PubChem CID170485561
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1F
InChIInChI=1S/C12H12FN3O/c1-9(17)11-8-10(5-6-12(11)13)4-2-3-7-15-16-14/h2,4-6,8H,3,7H2,1H3
InChIKeyHGOUZMCAHGHDCH-UHFFFAOYSA-N
XLogP3.74
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone?
The IUPAC name of 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone (CID 170485561) is 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone is CC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1F.
What is the InChIKey of 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone?
The InChIKey is HGOUZMCAHGHDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-9(17)11-8-10(5-6-12(11)13)4-2-3-7-15-16-14/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone?
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone has a molecular weight of 233.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone is sourced from PubChem (CID 170485561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).