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

C9H7ClFNO2 — CID 169460511

IUPAC3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid
SMILESNc1c(Cl)cc(F)cc1C=CC(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-7-4-6(11)3-5(9(7)12)1-2-8(13)14/h1-4H,12H2,(H,13,14)
InChIKeyZJVNLODZCNYASP-UHFFFAOYSA-N
MW215.61 g/mol
LogP2.16
Rot. Bonds2

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

3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid (PubChem CID 169460511) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid
PubChem CID169460511
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid
SMILESNc1c(Cl)cc(F)cc1C=CC(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-7-4-6(11)3-5(9(7)12)1-2-8(13)14/h1-4H,12H2,(H,13,14)
InChIKeyZJVNLODZCNYASP-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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Related Compounds

Mercury, (acetato-O)(2-amino-3-chloro-6-fluoro-5-methylphenyl)-
CID 16683752
(E)-3-(2-amino-3,5-difluorophenyl)prop-2-enoic acid
CID 18444391
(E)-3-(2-Amino-5-chlorophenyl)acrylic acid
CID 22293816
(E)-3-(4-amino-3,5-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enoic acid
CID 22838620
4-Amino-3,5-dichloro-beta-(4'-fluorophenyl)-cinnamic acid
CID 54462647
(Z)-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-2-hydroxy-acrylic acid
CID 58202069
(e)-3-(6-Amino-3-chloro-2-fluorophenyl)acrylic acid
CID 66698518
3-(6-Amino-3-chloro-2-fluorophenyl)acrylic acid
CID 66698519
(E)-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-2-hydroxy-acrylic acid
CID 67043136
3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyprop-2-enoic acid
CID 67043137
3-(2-Amino-3,5-difluorophenyl)prop-2-enoic acid
CID 69422085
(E)-3-(2-amino-3-fluorophenyl)prop-2-enoic acid
CID 69424742

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid (CID 169460511) is 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid is Nc1c(Cl)cc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid?
The InChIKey is ZJVNLODZCNYASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-7-4-6(11)3-5(9(7)12)1-2-8(13)14/h1-4H,12H2,(H,13,14).
What are the key properties of 3-(2-amino-3-chloro-5-fluorophenyl)prop-2-enoic acid?
3-(2-amino-3-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-3-chloro-5-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).