2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid

C11H12FNO3 — CID 103245520

IUPAC2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(F)cc1OC)C(=O)O
InChIInChI=1S/C11H12FNO3/c1-7(11(14)15)6-13-9-4-3-8(12)5-10(9)16-2/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyODAVZDXVBYOYMC-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.89
Rot. Bonds5

About 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid

2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid (PubChem CID 103245520) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
PubChem CID103245520
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(F)cc1OC)C(=O)O
InChIInChI=1S/C11H12FNO3/c1-7(11(14)15)6-13-9-4-3-8(12)5-10(9)16-2/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyODAVZDXVBYOYMC-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 54968324
N-(2,5-difluorophenyl)-2-(4-fluoro-2-methoxyanilino)acetamide
CID 34082938
2-(4-fluoro-2-methoxyanilino)-N-(methylcarbamoyl)acetamide
CID 34083092
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
CID 106437627
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
CID 103245505
butyl 2-(4-fluoro-2-methoxyanilino)acetate
CID 54968572
2-amino-3-(4-fluoro-2-methoxyanilino)propanamide
CID 103245523
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
2,2,2-trifluoro-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 62492319
N-(2-ethylbutyl)-4-fluoro-2-methoxyaniline
CID 60961963
2-[ethyl-[(4-fluoro-2-methoxyphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62822555

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid (CID 103245520) is 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid is C=C(CNc1ccc(F)cc1OC)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid?
The InChIKey is ODAVZDXVBYOYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7(11(14)15)6-13-9-4-3-8(12)5-10(9)16-2/h3-5,13H,1,6H2,2H3,(H,14,15).
What are the key properties of 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid?
2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103245520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).