(E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid

C10H8F3NO2 — CID 66788315

IUPAC(E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESN/C(=C/C(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H8F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2-4H,1,14H2,(H,15,16)/b6-3+
InChIKeyRFGGCUJUCARTAI-ZZXKWVIFSA-N
MW231.17 g/mol
LogP1.57
Rot. Bonds3

About (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid

(E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid (PubChem CID 66788315) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
PubChem CID66788315
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name(E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESN/C(=C/C(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H8F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2-4H,1,14H2,(H,15,16)/b6-3+
InChIKeyRFGGCUJUCARTAI-ZZXKWVIFSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The IUPAC name of (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid (CID 66788315) is (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid is N/C(=C/C(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The InChIKey is RFGGCUJUCARTAI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2-4H,1,14H2,(H,15,16)/b6-3+.
What are the key properties of (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
(E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid has a molecular weight of 231.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid is sourced from PubChem (CID 66788315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).