3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid

C9H7ClFNO2 — CID 70280206

IUPAC3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid
SMILESNc1cc(Cl)c(F)cc1C=CC(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-6-4-8(12)5(3-7(6)11)1-2-9(13)14/h1-4H,12H2,(H,13,14)
InChIKeyUCBUBQIANWUNJD-UHFFFAOYSA-N
MW215.61 g/mol
LogP2.16
Rot. Bonds2

About 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid

3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid (PubChem CID 70280206) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid
PubChem CID70280206
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid
SMILESNc1cc(Cl)c(F)cc1C=CC(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-6-4-8(12)5(3-7(6)11)1-2-9(13)14/h1-4H,12H2,(H,13,14)
InChIKeyUCBUBQIANWUNJD-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid (CID 70280206) is 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid is Nc1cc(Cl)c(F)cc1C=CC(=O)O.
What is the InChIKey of 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid?
The InChIKey is UCBUBQIANWUNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-6-4-8(12)5(3-7(6)11)1-2-9(13)14/h1-4H,12H2,(H,13,14).
What are the key properties of 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid?
3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid has a molecular weight of 215.61 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 70280206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).