2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde

C11H10BrF2NO — CID 71651695

IUPAC2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(F)(F)C2)cc1Br
InChIInChI=1S/C11H10BrF2NO/c12-10-5-9(2-1-8(10)6-16)15-4-3-11(13,14)7-15/h1-2,5-6H,3-4,7H2
InChIKeyNKQWAVUGPYRPOD-UHFFFAOYSA-N
MW290.11 g/mol
LogP3.11
Rot. Bonds2

About 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde

2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde (PubChem CID 71651695) has the molecular formula C11H10BrF2NO and a molecular weight of 290.11 g/mol. Its IUPAC name is 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde
PubChem CID71651695
Molecular FormulaC11H10BrF2NO
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(F)(F)C2)cc1Br
InChIInChI=1S/C11H10BrF2NO/c12-10-5-9(2-1-8(10)6-16)15-4-3-11(13,14)7-15/h1-2,5-6H,3-4,7H2
InChIKeyNKQWAVUGPYRPOD-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 53.11
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-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde (CID 71651695) is 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde is O=Cc1ccc(N2CCC(F)(F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde?
The InChIKey is NKQWAVUGPYRPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO/c12-10-5-9(2-1-8(10)6-16)15-4-3-11(13,14)7-15/h1-2,5-6H,3-4,7H2.
What are the key properties of 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde?
2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde has a molecular weight of 290.11 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,3-difluoropyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 71651695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).