(E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid

C14H14F3NO3 — CID 6447335

IUPAC(E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H14F3NO3/c1-9(18-12(19)5-6-13(20)21)7-10-3-2-4-11(8-10)14(15,16)17/h2-6,8-9H,7H2,1H3,(H,18,19)(H,20,21)/b6-5+
InChIKeyGZJNGPZIYDULQU-AATRIKPKSA-N
MW301.26 g/mol
LogP2.39
Rot. Bonds5

About (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid

(E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid (PubChem CID 6447335) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid
PubChem CID6447335
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H14F3NO3/c1-9(18-12(19)5-6-13(20)21)7-10-3-2-4-11(8-10)14(15,16)17/h2-6,8-9H,7H2,1H3,(H,18,19)(H,20,21)/b6-5+
InChIKeyGZJNGPZIYDULQU-AATRIKPKSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid (CID 6447335) is (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid is CC(Cc1cccc(C(F)(F)F)c1)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid?
The InChIKey is GZJNGPZIYDULQU-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-9(18-12(19)5-6-13(20)21)7-10-3-2-4-11(8-10)14(15,16)17/h2-6,8-9H,7H2,1H3,(H,18,19)(H,20,21)/b6-5+.
What are the key properties of (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid?
(E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]but-2-enoic acid is sourced from PubChem (CID 6447335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).