2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid

C9H11FN2O2 — CID 79725697

IUPAC2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid
SMILESCC(C)n1cncc1C=C(F)C(=O)O
InChIInChI=1S/C9H11FN2O2/c1-6(2)12-5-11-4-7(12)3-8(10)9(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyCFPCIKODQRTPTR-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.86
Rot. Bonds3

About 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid

2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid (PubChem CID 79725697) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid
PubChem CID79725697
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid
SMILESCC(C)n1cncc1C=C(F)C(=O)O
InChIInChI=1S/C9H11FN2O2/c1-6(2)12-5-11-4-7(12)3-8(10)9(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyCFPCIKODQRTPTR-UHFFFAOYSA-N
XLogP1.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-amine
CID 79329495
3-(3-propan-2-ylimidazol-4-yl)prop-2-enal
CID 79331611
(E)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoic acid
CID 170439155
N-[2-[(3-propan-2-ylimidazol-4-yl)methylidene]butyl]cyclopropanamine
CID 79329224
1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
(Z)-2-fluoro-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 10655400
4-hydroxy-3-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
CID 66130714
2-(propan-2-ylamino)-2-(3-propan-2-ylimidazol-4-yl)acetamide
CID 66162615
4-hydroxy-2-methyl-4-(3-propan-2-ylimidazol-4-yl)butanoic acid
CID 66130717
1-(azepan-1-yl)-2-chloro-2-(3-propan-2-ylimidazol-4-yl)ethanone
CID 66164349
methyl 2-(ethylamino)-2-(3-propan-2-ylimidazol-4-yl)acetate
CID 66162019
(E)-3-(dimethylamino)-1-(3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
CID 69222623

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid (CID 79725697) is 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid is CC(C)n1cncc1C=C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is CFPCIKODQRTPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-6(2)12-5-11-4-7(12)3-8(10)9(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid?
2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 198.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-propan-2-ylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 79725697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).