2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde

C12H14BrNO — CID 87416899

IUPAC2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde
SMILESO=CC(c1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C12H14BrNO/c13-11-5-3-10(4-6-11)12(9-15)14-7-1-2-8-14/h3-6,9,12H,1-2,7-8H2
InChIKeyVKUCTLGXWXJONF-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde

2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde (PubChem CID 87416899) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde
PubChem CID87416899
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde
SMILESO=CC(c1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C12H14BrNO/c13-11-5-3-10(4-6-11)12(9-15)14-7-1-2-8-14/h3-6,9,12H,1-2,7-8H2
InChIKeyVKUCTLGXWXJONF-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-1-(pyrrolidin-1-yl)ethanone
CID 669928
5-(4-Bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
CID 44585323
1-(4-Bromophenyl)-1-(methylamino)propan-2-one
CID 116955809
2-(4-Bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde
CID 87616331
(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde
CID 89239465
2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
2-[Bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
CID 118956633
2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
CID 123152476
2-(3-Fluoropyrrolidin-1-yl)-2-phenylacetaldehyde
CID 123895076
2-(2-Fluoropyrrolidin-1-yl)-2-phenylacetaldehyde
CID 173056825
(2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal
CID 175101359
2-(4-Bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde
CID 177028020

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde?
The IUPAC name of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde (CID 87416899) is 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde.
What is the SMILES notation for 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde?
The canonical SMILES for 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde is O=CC(c1ccc(Br)cc1)N1CCCC1.
What is the InChIKey of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde?
The InChIKey is VKUCTLGXWXJONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-11-5-3-10(4-6-11)12(9-15)14-7-1-2-8-14/h3-6,9,12H,1-2,7-8H2.
What are the key properties of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde?
2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde has a molecular weight of 268.15 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetaldehyde is sourced from PubChem (CID 87416899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).