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

C9H7ClFNO2 — CID 169460512

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

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

3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid (PubChem CID 169460512) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid
PubChem CID169460512
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid
SMILESNc1c(F)cc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C9H7ClFNO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14)
InChIKeyLSAZDITYLROXKD-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

5-Chloro-2-nitrocinnamic acid
CID 5374788
ethyl (E)-3-(2-amino-5-chlorophenyl)acrylate
CID 69159148
(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-(6-Amino-3-chloro-2-fluorophenyl)acrylic acid
CID 66698518
3-(6-Amino-3-chloro-2-fluorophenyl)acrylic acid
CID 66698519
3-(2-Amino-3,5-difluorophenyl)prop-2-enoic acid
CID 69422085
(E)-3-(2-amino-3-fluorophenyl)prop-2-enoic acid
CID 69424742
3-(2-Amino-3-fluorophenyl)prop-2-enoic acid
CID 69424745
(E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoic acid
CID 70280205
3-(2-Amino-4-chloro-5-fluorophenyl)prop-2-enoic acid
CID 70280206
(E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
CID 141377636

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid (CID 169460512) is 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid is Nc1c(F)cc(Cl)cc1C=CC(=O)O.
What is the InChIKey of 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid?
The InChIKey is LSAZDITYLROXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,12H2,(H,13,14).
What are the key properties of 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoic acid?
3-(2-amino-5-chloro-3-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-5-chloro-3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).