methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C11H8F3N3O2 — CID 102087702

IUPACmethyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H8F3N3O2/c1-19-10(18)9(16-17-15)6-7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3/b9-6-
InChIKeyCMEFDWFDGINHIX-TWGQIWQCSA-N
MW271.20 g/mol
LogP3.53
Rot. Bonds3

About methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 102087702) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID102087702
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Namemethyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H8F3N3O2/c1-19-10(18)9(16-17-15)6-7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3/b9-6-
InChIKeyCMEFDWFDGINHIX-TWGQIWQCSA-N
XLogP3.53
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 102087702) is methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)N=[N+]=[N-].
What is the InChIKey of methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is CMEFDWFDGINHIX-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-19-10(18)9(16-17-15)6-7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3/b9-6-.
What are the key properties of methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 271.20 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-azido-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 102087702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).