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

C9H7ClFNO2 — CID 164650886

IUPAC(E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+
InChIKeyKRCXRHTXDSIKTM-XBXARRHUSA-N
MW215.61 g/mol
LogP1.86
Rot. Bonds2

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

(E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid (PubChem CID 164650886) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is (E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
PubChem CID164650886
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name(E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+
InChIKeyKRCXRHTXDSIKTM-XBXARRHUSA-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

(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoic acid
CID 44458624
(2E)-3-(3-Chloro-2,6-difluorophenyl)-2-propenoic acid
CID 5708392
3-Chloro-2-fluorocinnamic acid
CID 5708402
(2Z)-3-(3-Chlorophenyl)-2-fluoroprop-2-enoic acid
CID 122235656
3-Chloro-4-fluorocinnamic acid
CID 2063883
CID 2773558
CID 2773558
3-(3-Chloro-2-fluorophenyl)prop-2-enoic acid
CID 2773642
3-(3-Chloro-4-fluorophenyl)prop-2-enoic acid
CID 2773644
3-(3-chloro-5-fluoro-phenyl)prop-2-enoic Acid
CID 3800828
3-Chloro-5-fluorocinnamic acid
CID 5926500
(E)-3-(3-chloro-2,5-difluorophenyl)prop-2-enoic acid
CID 12084288
5-Chloro-2-fluorocinnamic acid
CID 22292347

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid (CID 164650886) is (E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid is N/C(=C/c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is KRCXRHTXDSIKTM-XBXARRHUSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-6-3-5(1-2-7(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-chloro-4-fluorophenyl)prop-2-enoic acid?
(E)-2-amino-3-(3-chloro-4-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-(3-chloro-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 164650886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).