2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid

C11H12FNO2 — CID 103255955

IUPAC2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C11H12FNO2/c1-7-3-9(12)5-10(4-7)13-6-8(2)11(14)15/h3-5,13H,2,6H2,1H3,(H,14,15)
InChIKeyIAAYYSJVAGCRGD-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.19
Rot. Bonds4

About 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid

2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid (PubChem CID 103255955) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid
PubChem CID103255955
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C11H12FNO2/c1-7-3-9(12)5-10(4-7)13-6-8(2)11(14)15/h3-5,13H,2,6H2,1H3,(H,14,15)
InChIKeyIAAYYSJVAGCRGD-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-fluoro-5-methylanilino)methyl]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-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
CID 107584238
1-(3-fluoro-5-methylanilino)propan-2-one
CID 143897845
2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
CID 107575583
1-[2-(3-fluoro-5-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103255963
2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid
CID 103261363
1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone
CID 79055078
(2R)-1-(3-fluoro-5-methylanilino)propan-2-ol
CID 106932274
2-(3-fluoro-5-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 79054916
2-(3-fluoro-5-methylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 79054522
N-(3-fluoro-5-methylphenyl)-2-(methylamino)acetamide
CID 79050421
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
N'-(3-fluoro-5-methylphenyl)ethane-1,2-diamine
CID 79692011

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid (CID 103255955) is 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid is C=C(CNc1cc(C)cc(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid?
The InChIKey is IAAYYSJVAGCRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-7-3-9(12)5-10(4-7)13-6-8(2)11(14)15/h3-5,13H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid?
2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid has a molecular weight of 209.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103255955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).