3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid

C10H10FNO2 — CID 169460472

IUPAC3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCc1cc(F)c(C=CC(=O)O)cc1N
InChIInChI=1S/C10H10FNO2/c1-6-4-8(11)7(5-9(6)12)2-3-10(13)14/h2-5H,12H2,1H3,(H,13,14)
InChIKeyOKMYYMURPGQZJR-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.81
Rot. Bonds2

About 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid

3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid (PubChem CID 169460472) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
PubChem CID169460472
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
SMILESCc1cc(F)c(C=CC(=O)O)cc1N
InChIInChI=1S/C10H10FNO2/c1-6-4-8(11)7(5-9(6)12)2-3-10(13)14/h2-5H,12H2,1H3,(H,13,14)
InChIKeyOKMYYMURPGQZJR-UHFFFAOYSA-N
XLogP1.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-fluoro-5-methoxyphenyl)prop-2-enoic acid
CID 169460734
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-(5-bromo-2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 131239834
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131245069
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid (CID 169460472) is 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid is Cc1cc(F)c(C=CC(=O)O)cc1N.
What is the InChIKey of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid?
The InChIKey is OKMYYMURPGQZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-6-4-8(11)7(5-9(6)12)2-3-10(13)14/h2-5H,12H2,1H3,(H,13,14).
What are the key properties of 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid?
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid has a molecular weight of 195.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169460472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).