[2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium

C9H9FNO2+ — CID 163849834

IUPAC[2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium
SMILES[NH3+]C(=O)C(=CO)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(5-12)9(11)13/h1-5,12H,(H2,11,13)/p+1
InChIKeyOTJZTJIBVXFQFL-UHFFFAOYSA-O
MW182.17 g/mol
LogP0.49
Rot. Bonds2

About [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium

[2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium (PubChem CID 163849834) has the molecular formula C9H9FNO2+ and a molecular weight of 182.17 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium
PubChem CID163849834
Molecular FormulaC9H9FNO2+
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name[2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium
SMILES[NH3+]C(=O)C(=CO)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(5-12)9(11)13/h1-5,12H,(H2,11,13)/p+1
InChIKeyOTJZTJIBVXFQFL-UHFFFAOYSA-O
XLogP0.49
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-3-hydroxyprop-2-enoic acid
CID 70352167
methyl (Z)-2-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 67828382
(E)-4-(4-fluorophenyl)hex-4-en-3-one
CID 154714595
2-(4-fluorophenyl)-4-oxopent-2-enoic acid
CID 142782295
1-(4-fluorophenyl)-2-methylbut-3-en-1-one
CID 10954084
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
copper bis(4-fluorobenzoate)
CID 70452334
1-(4-fluorophenyl)-2-hydroxysulfanylethanone
CID 142999162
1-[(E)-1,2-diiodoethenyl]-4-fluorobenzene
CID 132524385
fluoro 4-fluorobenzoate
CID 145480473
(4-fluorophenyl)-phenylmethanone
CID 161464622
2-(4-fluorophenyl)-2-oxoacetyl chloride
CID 20638620

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium?
The IUPAC name of [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium (CID 163849834) is [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium.
What is the SMILES notation for [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium?
The canonical SMILES for [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium is [NH3+]C(=O)C(=CO)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium?
The InChIKey is OTJZTJIBVXFQFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(5-12)9(11)13/h1-5,12H,(H2,11,13)/p+1.
What are the key properties of [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium?
[2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium has a molecular weight of 182.17 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium is sourced from PubChem (CID 163849834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).