2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde

C19H19F2NO — CID 87252552

IUPAC2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CN(Cc2ccccc2)CC1c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO/c20-16-6-7-17(19(21)10-16)18-13-22(12-15(18)8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,15,18H,8,11-13H2
InChIKeyHGWQBHWXRIDMLC-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.77
Rot. Bonds5

About 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde

2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 87252552) has the molecular formula C19H19F2NO and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID87252552
Molecular FormulaC19H19F2NO
Molecular Weight315.36 g/mol
Exact Mass315.14
IUPAC Name2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CN(Cc2ccccc2)CC1c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO/c20-16-6-7-17(19(21)10-16)18-13-22(12-15(18)8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,15,18H,8,11-13H2
InChIKeyHGWQBHWXRIDMLC-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.77
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-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde (CID 87252552) is 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde is O=CCC1CN(Cc2ccccc2)CC1c1ccc(F)cc1F.
What is the InChIKey of 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is HGWQBHWXRIDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO/c20-16-6-7-17(19(21)10-16)18-13-22(12-15(18)8-9-23)11-14-4-2-1-3-5-14/h1-7,9-10,15,18H,8,11-13H2.
What are the key properties of 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde?
2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 315.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 87252552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).