(E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid

C9H14F3NO2 — CID 103262023

IUPAC(E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)5-1-2-6-13-7-3-4-8(14)15/h3-4,13H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeyQTFQXLPDAOKMGJ-ONEGZZNKSA-N
MW225.21 g/mol
LogP1.95
Rot. Bonds7

About (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid

(E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid (PubChem CID 103262023) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
PubChem CID103262023
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)5-1-2-6-13-7-3-4-8(14)15/h3-4,13H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeyQTFQXLPDAOKMGJ-ONEGZZNKSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid (CID 103262023) is (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid is O=C(O)/C=C/CNCCCCC(F)(F)F.
What is the InChIKey of (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The InChIKey is QTFQXLPDAOKMGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)5-1-2-6-13-7-3-4-8(14)15/h3-4,13H,1-2,5-7H2,(H,14,15)/b4-3+.
What are the key properties of (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
(E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5,5,5-trifluoropentylamino)but-2-enoic acid is sourced from PubChem (CID 103262023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).