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

C11H18F3NO2 — CID 103262033

IUPAC2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
SMILESCCC(=CCNCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO2/c1-2-9(10(16)17)5-8-15-7-4-3-6-11(12,13)14/h5,15H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyPCUBDQZBWXAXFO-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.73
Rot. Bonds8

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

2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid (PubChem CID 103262033) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
PubChem CID103262033
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
SMILESCCC(=CCNCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO2/c1-2-9(10(16)17)5-8-15-7-4-3-6-11(12,13)14/h5,15H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyPCUBDQZBWXAXFO-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.73
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 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid (CID 103262033) is 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid is CCC(=CCNCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
The InChIKey is PCUBDQZBWXAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-2-9(10(16)17)5-8-15-7-4-3-6-11(12,13)14/h5,15H,2-4,6-8H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid?
2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid is sourced from PubChem (CID 103262033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).