2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde

C11H10F3NO — CID 140776525

IUPAC2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1c(F)cc(N2CCC[C@H]2F)cc1F
InChIInChI=1S/C11H10F3NO/c12-9-4-7(5-10(13)8(9)6-16)15-3-1-2-11(15)14/h4-6,11H,1-3H2/t11-/m0/s1
InChIKeyMTJFBZTZFKWSID-NSHDSACASA-N
MW229.20 g/mol
LogP2.67
Rot. Bonds2

About 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde

2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde (PubChem CID 140776525) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde
PubChem CID140776525
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1c(F)cc(N2CCC[C@H]2F)cc1F
InChIInChI=1S/C11H10F3NO/c12-9-4-7(5-10(13)8(9)6-16)15-3-1-2-11(15)14/h4-6,11H,1-3H2/t11-/m0/s1
InChIKeyMTJFBZTZFKWSID-NSHDSACASA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde?
The IUPAC name of 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde (CID 140776525) is 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde.
What is the SMILES notation for 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde?
The canonical SMILES for 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde is O=Cc1c(F)cc(N2CCC[C@H]2F)cc1F.
What is the InChIKey of 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde?
The InChIKey is MTJFBZTZFKWSID-NSHDSACASA-N. The full InChI is InChI=1S/C11H10F3NO/c12-9-4-7(5-10(13)8(9)6-16)15-3-1-2-11(15)14/h4-6,11H,1-3H2/t11-/m0/s1.
What are the key properties of 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde?
2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde has a molecular weight of 229.20 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(2R)-2-fluoropyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 140776525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).