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

C11H10F3NO2 — CID 67455360

IUPAC(E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESC/C(C(=O)O)=C(\N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO2/c1-5(11(16)17)10(15)3-6-2-8(13)9(14)4-7(6)12/h2,4H,3,15H2,1H3,(H,16,17)/b10-5+
InChIKeyJGNZUWPXCPLEGR-BJMVGYQFSA-N
MW245.20 g/mol
LogP1.96
Rot. Bonds3

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

(E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid (PubChem CID 67455360) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid
PubChem CID67455360
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESC/C(C(=O)O)=C(\N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO2/c1-5(11(16)17)10(15)3-6-2-8(13)9(14)4-7(6)12/h2,4H,3,15H2,1H3,(H,16,17)/b10-5+
InChIKeyJGNZUWPXCPLEGR-BJMVGYQFSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.96
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-(3-fluorophenyl)but-2-enoate
CID 44157634
p-Benzylidene amino benzoic acid
CID 70499623
ethyl (Z)-3-amino-4,4-difluoro-2-methyl-4-phenylbut-2-enoate
CID 23237132
(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
(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
N-[(Z)-4-methoxy-4-oxo-1-(2,4,5-trifluorophenyl)but-2-en-2-yl]-methylboronamidic acid
CID 57792857
3-Amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid ethyl ester
CID 66686964

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The IUPAC name of (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid (CID 67455360) is (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid is C/C(C(=O)O)=C(\N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The InChIKey is JGNZUWPXCPLEGR-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-5(11(16)17)10(15)3-6-2-8(13)9(14)4-7(6)12/h2,4H,3,15H2,1H3,(H,16,17)/b10-5+.
What are the key properties of (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
(E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid has a molecular weight of 245.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-methyl-4-(2,4,5-trifluorophenyl)but-2-enoic acid is sourced from PubChem (CID 67455360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).