(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H5F4N3O2 — CID 155342670

IUPAC(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILES[N-]=[N+]=N/C(=C\c1cccc(F)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H5F4N3O2/c11-6-3-1-2-5(8(6)10(12,13)14)4-7(9(18)19)16-17-15/h1-4H,(H,18,19)/b7-4-
InChIKeyOKLXFLZINBNNBO-DAXSKMNVSA-N
MW275.16 g/mol
LogP3.58
Rot. Bonds3

About (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid

(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 155342670) has the molecular formula C10H5F4N3O2 and a molecular weight of 275.16 g/mol. Its IUPAC name is (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID155342670
Molecular FormulaC10H5F4N3O2
Molecular Weight275.16 g/mol
Exact Mass275.03
IUPAC Name(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILES[N-]=[N+]=N/C(=C\c1cccc(F)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H5F4N3O2/c11-6-3-1-2-5(8(6)10(12,13)14)4-7(9(18)19)16-17-15/h1-4H,(H,18,19)/b7-4-
InChIKeyOKLXFLZINBNNBO-DAXSKMNVSA-N
XLogP3.58
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.58
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 (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 155342670) is (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid is [N-]=[N+]=N/C(=C\c1cccc(F)c1C(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is OKLXFLZINBNNBO-DAXSKMNVSA-N. The full InChI is InChI=1S/C10H5F4N3O2/c11-6-3-1-2-5(8(6)10(12,13)14)4-7(9(18)19)16-17-15/h1-4H,(H,18,19)/b7-4-.
What are the key properties of (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 275.16 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 155342670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).