1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene

C9H5ClF3N3 — CID 122231193

IUPAC1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene
SMILES[N-]=[N+]=N/C(=C\C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H5ClF3N3/c10-7-3-1-6(2-4-7)8(15-16-14)5-9(11,12)13/h1-5H/b8-5-
InChIKeyXPBSEBFOVDRVGC-YVMONPNESA-N
MW247.61 g/mol
LogP4.55
Rot. Bonds2

About 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene

1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene (PubChem CID 122231193) has the molecular formula C9H5ClF3N3 and a molecular weight of 247.61 g/mol. Its IUPAC name is 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene
PubChem CID122231193
Molecular FormulaC9H5ClF3N3
Molecular Weight247.61 g/mol
Exact Mass247.01
IUPAC Name1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene
SMILES[N-]=[N+]=N/C(=C\C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H5ClF3N3/c10-7-3-1-6(2-4-7)8(15-16-14)5-9(11,12)13/h1-5H/b8-5-
InChIKeyXPBSEBFOVDRVGC-YVMONPNESA-N
XLogP4.55
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[(Z)-1-bromo-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene
CID 177387883
1-chloro-4-[(Z)-3,3,3-trifluoro-1-methoxyprop-1-enyl]benzene
CID 70427275
[(E)-1-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-triethylsilane
CID 25242882
[(Z)-2-azido-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-dimethylazanium chloride
CID 71601752
(E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine
CID 172946967
1-chloro-4-(1-fluoroprop-1-enyl)benzene
CID 66592587
(Z)-2-azido-1-(4-bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 102102284
methyl-[(Z)-3,3,3-trifluoro-1-phenylprop-1-enyl]diazene
CID 14249019
(Z)-2-azido-3-(2-bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 135071485
4-chloro-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide
CID 71534605
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
1-chloro-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)benzene
CID 15339962

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene?
The IUPAC name of 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene (CID 122231193) is 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene.
What is the SMILES notation for 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene?
The canonical SMILES for 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene is [N-]=[N+]=N/C(=C\C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene?
The InChIKey is XPBSEBFOVDRVGC-YVMONPNESA-N. The full InChI is InChI=1S/C9H5ClF3N3/c10-7-3-1-6(2-4-7)8(15-16-14)5-9(11,12)13/h1-5H/b8-5-.
What are the key properties of 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene?
1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene has a molecular weight of 247.61 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-azido-3,3,3-trifluoroprop-1-enyl]-4-chlorobenzene is sourced from PubChem (CID 122231193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).