1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde

C13H13BrF3NO — CID 107290036

IUPAC1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO/c14-9-4-5-11(13(15,16)17)12(7-9)18-6-2-1-3-10(18)8-19/h4-5,7-8,10H,1-3,6H2
InChIKeyMDLKXXCPERTEFO-UHFFFAOYSA-N
MW336.15 g/mol
LogP4.03
Rot. Bonds2

About 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde

1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde (PubChem CID 107290036) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde
PubChem CID107290036
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO/c14-9-4-5-11(13(15,16)17)12(7-9)18-6-2-1-3-10(18)8-19/h4-5,7-8,10H,1-3,6H2
InChIKeyMDLKXXCPERTEFO-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.03
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 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde (CID 107290036) is 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde is O=CC1CCCCN1c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde?
The InChIKey is MDLKXXCPERTEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-9-4-5-11(13(15,16)17)12(7-9)18-6-2-1-3-10(18)8-19/h4-5,7-8,10H,1-3,6H2.
What are the key properties of 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde?
1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde has a molecular weight of 336.15 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 107290036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).