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

C10H8F3NO2 — CID 66788314

IUPAC(Z)-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-UTCJRWHESA-N
MW231.17 g/mol
LogP1.57
Rot. Bonds3

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

(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid (PubChem CID 66788314) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
PubChem CID66788314
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name(Z)-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-UTCJRWHESA-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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Related Compounds

ethyl (Z)-3-amino-4,4-difluoro-4-phenylbut-2-enoate
CID 11447839
ethyl (Z)-3-amino-4-(3-fluorophenyl)but-2-enoate
CID 44157634
beta-Aminocinnamic acid
CID 60104396
p-Benzylidene amino benzoic acid
CID 70499623
(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
CID 18441895
(Z)-3-amino-4-(4-fluorophenyl)but-2-enoic acid
CID 18441913
(Z)-3-amino-5-(4-fluorophenyl)pent-2-enoic acid
CID 18441917
(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 18441922
ethyl (2Z)-3-amino-4-(4-fluorophenyl)-2-butenoate
CID 18441994
ethyl (2Z)-3-amino-5-(4-fluorophenyl)-2-pentenoate
CID 18441995
(Z)-Methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 49817597
Ethyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 57518394

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The IUPAC name of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid (CID 66788314) is (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The canonical SMILES for (Z)-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 (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The InChIKey is RFGGCUJUCARTAI-UTCJRWHESA-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 (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
(Z)-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 (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid is sourced from PubChem (CID 66788314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).