(Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid

C9H8FNO2 — CID 118623291

IUPAC(Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid
SMILESNc1cccc(/C=C(\F)C(=O)O)c1
InChIInChI=1S/C9H8FNO2/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-5H,11H2,(H,12,13)/b8-5-
InChIKeyWRMCOXHPWMVEBQ-YVMONPNESA-N
MW181.17 g/mol
LogP1.66
Rot. Bonds2

About (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid

(Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid (PubChem CID 118623291) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid
PubChem CID118623291
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name(Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid
SMILESNc1cccc(/C=C(\F)C(=O)O)c1
InChIInChI=1S/C9H8FNO2/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-5H,11H2,(H,12,13)/b8-5-
InChIKeyWRMCOXHPWMVEBQ-YVMONPNESA-N
XLogP1.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid (CID 118623291) is (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid is Nc1cccc(/C=C(\F)C(=O)O)c1.
What is the InChIKey of (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is WRMCOXHPWMVEBQ-YVMONPNESA-N. The full InChI is InChI=1S/C9H8FNO2/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-5H,11H2,(H,12,13)/b8-5-.
What are the key properties of (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid?
(Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 181.17 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-aminophenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 118623291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).