1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone

C12H10F3N3O — CID 170486104

IUPAC1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=NCCC=Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)11(19)10-6-3-5-9(8-10)4-1-2-7-17-18-16/h1,3-6,8H,2,7H2
InChIKeySBRLQYVVZWOIBA-UHFFFAOYSA-N
MW269.23 g/mol
LogP4.15
Rot. Bonds5

About 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone

1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 170486104) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID170486104
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=NCCC=Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)11(19)10-6-3-5-9(8-10)4-1-2-7-17-18-16/h1,3-6,8H,2,7H2
InChIKeySBRLQYVVZWOIBA-UHFFFAOYSA-N
XLogP4.15
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 54.15
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

1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 169476265
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579
1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene
CID 170485096
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile
CID 169484183
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone (CID 170486104) is 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone is [N-]=[N+]=NCCC=Cc1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is SBRLQYVVZWOIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)11(19)10-6-3-5-9(8-10)4-1-2-7-17-18-16/h1,3-6,8H,2,7H2.
What are the key properties of 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone?
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 269.23 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170486104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).