1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene

C10H7F6N3 — CID 71419492

IUPAC1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3/c11-9(12,13)7-3-6(1-2-18-19-17)4-8(5-7)10(14,15)16/h3-5H,1-2H2
InChIKeyLURXFJOLHJYSLQ-UHFFFAOYSA-N
MW283.18 g/mol
LogP4.58
Rot. Bonds3

About 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene

1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 71419492) has the molecular formula C10H7F6N3 and a molecular weight of 283.18 g/mol. Its IUPAC name is 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID71419492
Molecular FormulaC10H7F6N3
Molecular Weight283.18 g/mol
Exact Mass283.05
IUPAC Name1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3/c11-9(12,13)7-3-6(1-2-18-19-17)4-8(5-7)10(14,15)16/h3-5H,1-2H2
InChIKeyLURXFJOLHJYSLQ-UHFFFAOYSA-N
XLogP4.58
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 54.58
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-(2-azidoethyl)-3-fluoro-5-(trifluoromethyl)benzene
CID 151285096
1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne
CID 167681435
1-(2-azidoethyl)-4-fluorobenzene
CID 59667428
1,3-dipropyl-5-(trifluoromethyl)benzene
CID 58332275
1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene
CID 113461248
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170485890
(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine
CID 90210058
2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid
CID 22506669
tris[3,5-bis(trifluoromethyl)phenyl]-[tris[3,5-bis(trifluoromethyl)phenyl]phosphaniumylmethyl]phosphanium
CID 132541300
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
3-azido-1-[3-bromo-5-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827273
2-azido-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83092965

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene (CID 71419492) is 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene is [N-]=[N+]=NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is LURXFJOLHJYSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N3/c11-9(12,13)7-3-6(1-2-18-19-17)4-8(5-7)10(14,15)16/h3-5H,1-2H2.
What are the key properties of 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene?
1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 283.18 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 71419492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).