2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid

C12H9ClF3N3O2 — CID 174864564

IUPAC2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILES[N-]=[N+]=NC(=CCCc1ccc(Cl)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H9ClF3N3O2/c13-8-5-4-7(9(6-8)12(14,15)16)2-1-3-10(11(20)21)18-19-17/h3-6H,1-2H2,(H,20,21)
InChIKeyDUJMVIFHVWRKTA-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.57
Rot. Bonds5

About 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid

2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid (PubChem CID 174864564) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid
PubChem CID174864564
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILES[N-]=[N+]=NC(=CCCc1ccc(Cl)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H9ClF3N3O2/c13-8-5-4-7(9(6-8)12(14,15)16)2-1-3-10(11(20)21)18-19-17/h3-6H,1-2H2,(H,20,21)
InChIKeyDUJMVIFHVWRKTA-UHFFFAOYSA-N
XLogP4.57
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid?
The IUPAC name of 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid (CID 174864564) is 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid.
What is the SMILES notation for 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid?
The canonical SMILES for 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid is [N-]=[N+]=NC(=CCCc1ccc(Cl)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid?
The InChIKey is DUJMVIFHVWRKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c13-8-5-4-7(9(6-8)12(14,15)16)2-1-3-10(11(20)21)18-19-17/h3-6H,1-2H2,(H,20,21).
What are the key properties of 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid?
2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid has a molecular weight of 319.67 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 174864564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).