methyl 4-azido-2,3,5-trifluorobenzoate

C8H4F3N3O2 — CID 15130363

IUPACmethyl 4-azido-2,3,5-trifluorobenzoate
SMILESCOC(=O)c1cc(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C8H4F3N3O2/c1-16-8(15)3-2-4(9)7(13-14-12)6(11)5(3)10/h2H,1H3
InChIKeyCCJUOYQFCJPZIK-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.83
Rot. Bonds2

About methyl 4-azido-2,3,5-trifluorobenzoate

methyl 4-azido-2,3,5-trifluorobenzoate (PubChem CID 15130363) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is methyl 4-azido-2,3,5-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 4-azido-2,3,5-trifluorobenzoate
PubChem CID15130363
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Namemethyl 4-azido-2,3,5-trifluorobenzoate
SMILESCOC(=O)c1cc(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C8H4F3N3O2/c1-16-8(15)3-2-4(9)7(13-14-12)6(11)5(3)10/h2H,1H3
InChIKeyCCJUOYQFCJPZIK-UHFFFAOYSA-N
XLogP2.83
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Benzocaine
CID 2337
Butyl 4-aminobenzoate
CID 2482
Risocaine
CID 7174
Isobutamben
CID 7176
Methyl 4-aminobenzoate
CID 12082
Benzocaine Hydrochloride
CID 10214462
Propan-2-yl 4-aminobenzoate
CID 87470
3,3-Dimethyl-1-(4-carbethoxyphenyl)triazene
CID 30700
Methyl 4-(phenylazo)benzoate
CID 273419
Octyl p-aminobenzoate
CID 26629
2-Ethylhexyl 4-aminobenzoate
CID 11436614
1-(4-Carboxyphenyl)-3,3-dimethyltriazene, potassium salt
CID 23663944

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-2,3,5-trifluorobenzoate?
The IUPAC name of methyl 4-azido-2,3,5-trifluorobenzoate (CID 15130363) is methyl 4-azido-2,3,5-trifluorobenzoate.
What is the SMILES notation for methyl 4-azido-2,3,5-trifluorobenzoate?
The canonical SMILES for methyl 4-azido-2,3,5-trifluorobenzoate is COC(=O)c1cc(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of methyl 4-azido-2,3,5-trifluorobenzoate?
The InChIKey is CCJUOYQFCJPZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c1-16-8(15)3-2-4(9)7(13-14-12)6(11)5(3)10/h2H,1H3.
What are the key properties of methyl 4-azido-2,3,5-trifluorobenzoate?
methyl 4-azido-2,3,5-trifluorobenzoate has a molecular weight of 231.13 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-2,3,5-trifluorobenzoate is sourced from PubChem (CID 15130363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).