3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride

C13H18F3N3O2 — CID 118166819

IUPAC3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride
SMILESCn1nccc1C1CCN(C(F)(F)C(C)(O)C(=O)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-12(21,11(14)20)13(15,16)19-7-4-9(5-8-19)10-3-6-17-18(10)2/h3,6,9,21H,4-5,7-8H2,1-2H3
InChIKeyZYCPNRQXVMJNOS-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.44
Rot. Bonds4

About 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride

3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride (PubChem CID 118166819) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride.

Molecular Properties

Compound Name3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride
PubChem CID118166819
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride
SMILESCn1nccc1C1CCN(C(F)(F)C(C)(O)C(=O)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-12(21,11(14)20)13(15,16)19-7-4-9(5-8-19)10-3-6-17-18(10)2/h3,6,9,21H,4-5,7-8H2,1-2H3
InChIKeyZYCPNRQXVMJNOS-UHFFFAOYSA-N
XLogP1.44
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride?
The IUPAC name of 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride (CID 118166819) is 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride.
What is the SMILES notation for 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride?
The canonical SMILES for 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride is Cn1nccc1C1CCN(C(F)(F)C(C)(O)C(=O)F)CC1.
What is the InChIKey of 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride?
The InChIKey is ZYCPNRQXVMJNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(21,11(14)20)13(15,16)19-7-4-9(5-8-19)10-3-6-17-18(10)2/h3,6,9,21H,4-5,7-8H2,1-2H3.
What are the key properties of 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride?
3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride has a molecular weight of 305.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride is sourced from PubChem (CID 118166819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).