(E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid

C8H12F3NO2 — CID 103261907

IUPAC(E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)4-2-6-12-5-1-3-7(13)14/h1,3,12H,2,4-6H2,(H,13,14)/b3-1+
InChIKeyANXDFCPXGPXPMW-HNQUOIGGSA-N
MW211.18 g/mol
LogP1.56
Rot. Bonds6

About (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid

(E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid (PubChem CID 103261907) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
PubChem CID103261907
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)4-2-6-12-5-1-3-7(13)14/h1,3,12H,2,4-6H2,(H,13,14)/b3-1+
InChIKeyANXDFCPXGPXPMW-HNQUOIGGSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.56
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-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid (CID 103261907) is (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid is O=C(O)/C=C/CNCCCC(F)(F)F.
What is the InChIKey of (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The InChIKey is ANXDFCPXGPXPMW-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)4-2-6-12-5-1-3-7(13)14/h1,3,12H,2,4-6H2,(H,13,14)/b3-1+.
What are the key properties of (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
(E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4,4-trifluorobutylamino)but-2-enoic acid is sourced from PubChem (CID 103261907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).