1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde

C11H15F2N3O — CID 55110705

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C11H15F2N3O/c12-11(13)16-6-4-14-10(16)7-15-5-2-1-3-9(15)8-17/h4,6,8-9,11H,1-3,5,7H2
InChIKeyKYNDWVARQBBSMW-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.83
Rot. Bonds4

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde (PubChem CID 55110705) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde
PubChem CID55110705
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C11H15F2N3O/c12-11(13)16-6-4-14-10(16)7-15-5-2-1-3-9(15)8-17/h4,6,8-9,11H,1-3,5,7H2
InChIKeyKYNDWVARQBBSMW-UHFFFAOYSA-N
XLogP1.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde (CID 55110705) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde is O=CC1CCCCN1Cc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde?
The InChIKey is KYNDWVARQBBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c12-11(13)16-6-4-14-10(16)7-15-5-2-1-3-9(15)8-17/h4,6,8-9,11H,1-3,5,7H2.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde has a molecular weight of 243.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 55110705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).