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

C11H10F3NO2 — CID 66786761

IUPAC(E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid
SMILESCC(/C(N)=C\C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO2/c1-5(10(15)4-11(16)17)6-2-8(13)9(14)3-7(6)12/h2-5H,15H2,1H3,(H,16,17)/b10-4+
InChIKeyJMFUWWAHCRTHJM-ONNFQVAWSA-N
MW245.20 g/mol
LogP2.13
Rot. Bonds3

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

(E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid (PubChem CID 66786761) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid
PubChem CID66786761
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid
SMILESCC(/C(N)=C\C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C11H10F3NO2/c1-5(10(15)4-11(16)17)6-2-8(13)9(14)3-7(6)12/h2-5H,15H2,1H3,(H,16,17)/b10-4+
InChIKeyJMFUWWAHCRTHJM-ONNFQVAWSA-N
XLogP2.13
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 ≤ 52.13
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
beta-Aminocinnamic acid
CID 60104396
(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
3-(Methylamino)-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 66786762

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid?
The IUPAC name of (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid (CID 66786761) is (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid?
The canonical SMILES for (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid is CC(/C(N)=C\C(=O)O)c1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid?
The InChIKey is JMFUWWAHCRTHJM-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-5(10(15)4-11(16)17)6-2-8(13)9(14)3-7(6)12/h2-5H,15H2,1H3,(H,16,17)/b10-4+.
What are the key properties of (E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid?
(E)-3-amino-4-(2,4,5-trifluorophenyl)pent-2-enoic acid has a molecular weight of 245.20 g/mol, XLogP of 2.13, 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)pent-2-enoic acid is sourced from PubChem (CID 66786761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).