(E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid

C9H7F2NO2 — CID 104830893

IUPAC(E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H7F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+
InChIKeyLNKSPDGCPCVPOV-XBXARRHUSA-N
MW199.16 g/mol
LogP1.35
Rot. Bonds2

About (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid

(E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid (PubChem CID 104830893) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid
PubChem CID104830893
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name(E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H7F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+
InChIKeyLNKSPDGCPCVPOV-XBXARRHUSA-N
XLogP1.35
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 ≤ 51.35
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

4-Fluorocinnamic acid
CID 1530234
2-Fluorocinnamic acid
CID 735833
(2E)-3-(2,3-difluorophenyl)prop-2-enoic acid
CID 5702854
(2E)-3-(3-Fluorophenyl)-2-propenoic acid
CID 1551219
trans-3,4-Difluorocinnamic acid
CID 2733300
2,4-Difluorocinnamic Acid
CID 5374945
Phenyldehydroalanine
CID 5702627
3-(4-Fluorophenyl)-2-propenoic acid
CID 98070
2,6-Difluorocinnamic acid
CID 5372267
trans-3,5-Difluorocinnamic acid
CID 5374941
(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 2733299
3,4,5-Trifluorocinnamic acid
CID 5708779

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid (CID 104830893) is (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid is N/C(=C/c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid?
The InChIKey is LNKSPDGCPCVPOV-XBXARRHUSA-N. The full InChI is InChI=1S/C9H7F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+.
What are the key properties of (E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid?
(E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid has a molecular weight of 199.16 g/mol, XLogP of 1.35, 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-(3,4-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 104830893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).