3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide

C12H17F2NO — CID 129348514

IUPAC3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide
SMILESC[C@@]1(NC(=O)C2CC(F)(F)C2)CC=CCC1
InChIInChI=1S/C12H17F2NO/c1-11(5-3-2-4-6-11)15-10(16)9-7-12(13,14)8-9/h2-3,9H,4-8H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyWZTYTGXXLLCQDT-LLVKDONJSA-N
MW229.27 g/mol
LogP2.65
Rot. Bonds2

About 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide

3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide (PubChem CID 129348514) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide
PubChem CID129348514
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide
SMILESC[C@@]1(NC(=O)C2CC(F)(F)C2)CC=CCC1
InChIInChI=1S/C12H17F2NO/c1-11(5-3-2-4-6-11)15-10(16)9-7-12(13,14)8-9/h2-3,9H,4-8H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyWZTYTGXXLLCQDT-LLVKDONJSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide (CID 129348514) is 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide is C[C@@]1(NC(=O)C2CC(F)(F)C2)CC=CCC1.
What is the InChIKey of 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide?
The InChIKey is WZTYTGXXLLCQDT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-11(5-3-2-4-6-11)15-10(16)9-7-12(13,14)8-9/h2-3,9H,4-8H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide?
3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide has a molecular weight of 229.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(1S)-1-methylcyclohex-3-en-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 129348514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).