2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

C11H16F3NO2 — CID 77074139

IUPAC2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H16F3NO2/c1-8(10(16)17)2-5-15-6-3-9(4-7-15)11(12,13)14/h2,9H,3-7H2,1H3,(H,16,17)
InChIKeyOVBKFJIKGVJXOJ-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.29
Rot. Bonds3

About 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 77074139) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID77074139
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H16F3NO2/c1-8(10(16)17)2-5-15-6-3-9(4-7-15)11(12,13)14/h2,9H,3-7H2,1H3,(H,16,17)
InChIKeyOVBKFJIKGVJXOJ-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (CID 77074139) is 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is CC(=CCN1CCC(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is OVBKFJIKGVJXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-8(10(16)17)2-5-15-6-3-9(4-7-15)11(12,13)14/h2,9H,3-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 251.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77074139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).