(E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid

C9H7ClFNO2 — CID 105395784

IUPAC(E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-7-2-1-6(11)3-5(7)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+
InChIKeyINVMQIWUJQWRER-XBXARRHUSA-N
MW215.61 g/mol
LogP1.86
Rot. Bonds2

About (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid

(E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid (PubChem CID 105395784) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid
PubChem CID105395784
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name(E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-7-2-1-6(11)3-5(7)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+
InChIKeyINVMQIWUJQWRER-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

trans-2-Chloro-6-fluorocinnamic acid
CID 5324668
(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoic acid
CID 44458624
2-Chloro-4-fluorocinnamic acid
CID 6257297
2-(Acetylamino)-3-(2-chlorophenyl)acrylic acid
CID 7285117
(E)-3-(2-Chloro-6-fluorophenyl)-2-propenoic acid
CID 2734785
(2Z)-3-(2-Chlorophenyl)-2-fluoroprop-2-enoic acid
CID 58417688
2-Chloro-3,6-difluorocinnamic acid
CID 5708390
3-(2-Chloro-6-fluoro-phenyl)-2-cyano-acrylic acid
CID 6049202
3-(2-Chloro-4-fluorophenyl)acrylic acid
CID 2725065
2-Propenoic acid,3-(2-chloro-3,6-difluorophenyl)-
CID 2773556
3-(2-Chloro-4,5-difluorophenyl)prop-2-enoic acid
CID 15312199
2-Chloro-5-fluorocinnamic acid
CID 22292348

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid (CID 105395784) is (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid is N/C(=C/c1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid?
The InChIKey is INVMQIWUJQWRER-XBXARRHUSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-7-2-1-6(11)3-5(7)4-8(12)9(13)14/h1-4H,12H2,(H,13,14)/b8-4+.
What are the key properties of (E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid?
(E)-2-amino-3-(2-chloro-5-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-(2-chloro-5-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 105395784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).