(Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid

C9H6F3NO3 — CID 118438164

IUPAC(Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
SMILESN/C(C(=O)O)=C(\O)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H6F3NO3/c10-4-2-6(12)5(11)1-3(4)8(14)7(13)9(15)16/h1-2,14H,13H2,(H,15,16)/b8-7-
InChIKeyJHKHFEGMFNTLFA-FPLPWBNLSA-N
MW233.14 g/mol
LogP1.37
Rot. Bonds2

About (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid

(Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid (PubChem CID 118438164) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
PubChem CID118438164
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name(Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
SMILESN/C(C(=O)O)=C(\O)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H6F3NO3/c10-4-2-6(12)5(11)1-3(4)8(14)7(13)9(15)16/h1-2,14H,13H2,(H,15,16)/b8-7-
InChIKeyJHKHFEGMFNTLFA-FPLPWBNLSA-N
XLogP1.37
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid (CID 118438164) is (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid is N/C(C(=O)O)=C(\O)c1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
The InChIKey is JHKHFEGMFNTLFA-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-4-2-6(12)5(11)1-3(4)8(14)7(13)9(15)16/h1-2,14H,13H2,(H,15,16)/b8-7-.
What are the key properties of (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
(Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid has a molecular weight of 233.14 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 118438164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).