(E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid

C9H7F2NO2 — CID 18444391

IUPAC(E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid
SMILESNc1c(F)cc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C9H7F2NO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14)/b2-1+
InChIKeyJPRUTSYOPLZAAE-OWOJBTEDSA-N
MW199.16 g/mol
LogP1.64
Rot. Bonds2

About (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid

(E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid (PubChem CID 18444391) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid
PubChem CID18444391
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name(E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid
SMILESNc1c(F)cc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C9H7F2NO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14)/b2-1+
InChIKeyJPRUTSYOPLZAAE-OWOJBTEDSA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.64
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

p-Aminocinnamic acid
CID 1549514
(2E)-3-(3-aminophenyl)acrylic acid
CID 700673
3-(4-Aminophenyl)prop-2-enoic acid
CID 92928
2-Aminocinnamic acid
CID 5355291
2-Propenoic acid, 3-(4-aminophenyl)-, hydrochloride (1:1)
CID 103866
3-(3-Aminophenyl)prop-2-enoic acid
CID 137145
methyl (E)-3-(2-amino-3-fluorophenyl)acrylate
CID 12134038
ethyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 122533927
4-Aminocinnamic acid, (Z)-
CID 2302943
(2E)-3-(4-aminophenyl)prop-2-enoic acid, chloride
CID 43835040
4-Aminocinnamic acid hydrochloride
CID 6504402
(E)-3-(4-aminophenyl)prop-2-enoic acid;hydron;chloride
CID 74764795

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid (CID 18444391) is (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid is Nc1c(F)cc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
The InChIKey is JPRUTSYOPLZAAE-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7F2NO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid?
(E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid has a molecular weight of 199.16 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 18444391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).