3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde

C14H17BrFNO — CID 174550647

IUPAC3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde
SMILESC[C@@H](c1ccc(F)cc1)N1CCCC(Br)C1C=O
InChIInChI=1S/C14H17BrFNO/c1-10(11-4-6-12(16)7-5-11)17-8-2-3-13(15)14(17)9-18/h4-7,9-10,13-14H,2-3,8H2,1H3/t10-,13?,14?/m0/s1
InChIKeyCEAUBCUUKPLOKD-FNBIGBAISA-N
MW314.20 g/mol
LogP3.31
Rot. Bonds3

About 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde

3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde (PubChem CID 174550647) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde
PubChem CID174550647
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde
SMILESC[C@@H](c1ccc(F)cc1)N1CCCC(Br)C1C=O
InChIInChI=1S/C14H17BrFNO/c1-10(11-4-6-12(16)7-5-11)17-8-2-3-13(15)14(17)9-18/h4-7,9-10,13-14H,2-3,8H2,1H3/t10-,13?,14?/m0/s1
InChIKeyCEAUBCUUKPLOKD-FNBIGBAISA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde?
The IUPAC name of 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde (CID 174550647) is 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde?
The canonical SMILES for 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde is C[C@@H](c1ccc(F)cc1)N1CCCC(Br)C1C=O.
What is the InChIKey of 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde?
The InChIKey is CEAUBCUUKPLOKD-FNBIGBAISA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10(11-4-6-12(16)7-5-11)17-8-2-3-13(15)14(17)9-18/h4-7,9-10,13-14H,2-3,8H2,1H3/t10-,13?,14?/m0/s1.
What are the key properties of 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde?
3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde has a molecular weight of 314.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 174550647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).