1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde

C13H14BrF2NO — CID 114166743

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2NO/c14-11-4-5-12(15)10(13(11)16)7-17-6-2-1-3-9(17)8-18/h4-5,8-9H,1-3,6-7H2
InChIKeyPEPBWBYTFIWEQG-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.28
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde

1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde (PubChem CID 114166743) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde
PubChem CID114166743
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2NO/c14-11-4-5-12(15)10(13(11)16)7-17-6-2-1-3-9(17)8-18/h4-5,8-9H,1-3,6-7H2
InChIKeyPEPBWBYTFIWEQG-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Fluorophenyl)methyl]piperidine-2-carbaldehyde
CID 62655334
2-(4-Bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde
CID 87616331
2-[Bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
CID 118956633
2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal
CID 130194488
1-[(4-Fluorophenyl)methyl]-6-methylpiperidine-2-carbaldehyde
CID 174507490
3-Bromo-1-[1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde
CID 174550604
3-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-2-carbaldehyde
CID 174550647
1-[1-(4-Fluorophenyl)ethyl]piperidine-2-carbaldehyde
CID 174565611
2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanal
CID 174654452
2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanal
CID 175273895
1-[(5-Bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one
CID 177164898
(6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
CID 177164912

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde (CID 114166743) is 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde is O=CC1CCCCN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde?
The InChIKey is PEPBWBYTFIWEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-11-4-5-12(15)10(13(11)16)7-17-6-2-1-3-9(17)8-18/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde?
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde has a molecular weight of 318.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 114166743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).