2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde

C12H12BrF2NO — CID 71651694

IUPAC2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCC(F)(F)C2)cc1Br
InChIInChI=1S/C12H12BrF2NO/c13-11-6-10(3-2-9(11)7-17)16-5-1-4-12(14,15)8-16/h2-3,6-7H,1,4-5,8H2
InChIKeyRBLYLTHHCOXQSF-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.50
Rot. Bonds2

About 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde

2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde (PubChem CID 71651694) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde
PubChem CID71651694
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCC(F)(F)C2)cc1Br
InChIInChI=1S/C12H12BrF2NO/c13-11-6-10(3-2-9(11)7-17)16-5-1-4-12(14,15)8-16/h2-3,6-7H,1,4-5,8H2
InChIKeyRBLYLTHHCOXQSF-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde?
The IUPAC name of 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde (CID 71651694) is 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde is O=Cc1ccc(N2CCCC(F)(F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde?
The InChIKey is RBLYLTHHCOXQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-11-6-10(3-2-9(11)7-17)16-5-1-4-12(14,15)8-16/h2-3,6-7H,1,4-5,8H2.
What are the key properties of 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde?
2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde has a molecular weight of 304.13 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,3-difluoropiperidin-1-yl)benzaldehyde is sourced from PubChem (CID 71651694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).