3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid

C14H16FNO3 — CID 77069411

IUPAC3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)CC(=O)Nc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3/c1-9(2)7-13(17)16-11-5-3-10(12(15)8-11)4-6-14(18)19/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCGXGQVSWMNKQET-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid (PubChem CID 77069411) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
PubChem CID77069411
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)CC(=O)Nc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3/c1-9(2)7-13(17)16-11-5-3-10(12(15)8-11)4-6-14(18)19/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCGXGQVSWMNKQET-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]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

3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445
3-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 77069539
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
3-[2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77069448
[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid
CID 164647260
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid (CID 77069411) is 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid is CC(C)CC(=O)Nc1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is CGXGQVSWMNKQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-9(2)7-13(17)16-11-5-3-10(12(15)8-11)4-6-14(18)19/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(3-methylbutanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77069411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).