(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid

C9H7ClFNO2 — CID 104830988

IUPAC(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-3+
InChIKeyQVFQHKLKWLODFX-FPYGCLRLSA-N
MW215.61 g/mol
LogP1.86
Rot. Bonds2

About (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid

(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid (PubChem CID 104830988) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
PubChem CID104830988
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-3+
InChIKeyQVFQHKLKWLODFX-FPYGCLRLSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.61
LogP ≤ 51.86
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

(2Z)-2-(Acetylamino)-3-(4-chlorophenyl)acrylic acid
CID 5703256
(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoic acid
CID 44458624
3-(4-Chloro-2-fluorophenyl)-2-propenoic acid
CID 2724911
4-Chloro-3-fluorocinnamic acid
CID 5708403
(2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid
CID 5941651
2-Acetamido-3-(4-chlorophenyl)acrylic acid
CID 2740035
3-(4-Chloro-3-fluorophenyl)prop-2-enoic acid
CID 2773645
(2Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 11138123
(2E)-3-(4-chloro-2,5-difluorophenyl)prop-2-enoic acid
CID 12084287
(E)-3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 23087837
Methyl 2-azido-3-(4-chloro-3-fluorophenyl)propenoate
CID 54035582
3-(4-Chlorophenyl)-2-fluoroprop-2-enoic acid
CID 54370151

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid (CID 104830988) is (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid is N/C(=C/c1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid?
The InChIKey is QVFQHKLKWLODFX-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-3+.
What are the key properties of (E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid?
(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid has a molecular weight of 215.61 g/mol, XLogP of 1.86, 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-(4-chloro-2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 104830988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).