(E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid

C10H9F2NO2 — CID 104831027

IUPAC(E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(F)c(/C=C(/N)C(=O)O)c1F
InChIInChI=1S/C10H9F2NO2/c1-5-2-3-7(11)6(9(5)12)4-8(13)10(14)15/h2-4H,13H2,1H3,(H,14,15)/b8-4+
InChIKeyBCDRAVCTUBVXHN-XBXARRHUSA-N
MW213.18 g/mol
LogP1.66
Rot. Bonds2

About (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid

(E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid (PubChem CID 104831027) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid
PubChem CID104831027
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name(E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(F)c(/C=C(/N)C(=O)O)c1F
InChIInChI=1S/C10H9F2NO2/c1-5-2-3-7(11)6(9(5)12)4-8(13)10(14)15/h2-4H,13H2,1H3,(H,14,15)/b8-4+
InChIKeyBCDRAVCTUBVXHN-XBXARRHUSA-N
XLogP1.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenyldehydroalanine
CID 5702627
(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5706462
(2E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
CID 6249301
2-Acetamido-3-(3,5-difluorophenyl)acrylic acid
CID 2747192
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
p-Fluoro-alpha-acetamidocinnamic Acid
CID 739166
P-Fluoro-A-acetamidocinnamic acid
CID 5399285
Styryldehydroalanine
CID 6443639
N-trifluoroacetylaminocinnamic acid
CID 85653026
N-methyldehydrophenylalanine
CID 66895933
Aethyl-Amidozimmtsaure
CID 69845269
N-methyl-z-dehydrophenylalanine
CID 87195324

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid (CID 104831027) is (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid is Cc1ccc(F)c(/C=C(/N)C(=O)O)c1F.
What is the InChIKey of (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid?
The InChIKey is BCDRAVCTUBVXHN-XBXARRHUSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-5-2-3-7(11)6(9(5)12)4-8(13)10(14)15/h2-4H,13H2,1H3,(H,14,15)/b8-4+.
What are the key properties of (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid?
(E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid has a molecular weight of 213.18 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 104831027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).