4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde

C7H6F2N2O — CID 97290556

IUPAC4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde
SMILESCC(F)(F)c1ncncc1C=O
InChIInChI=1S/C7H6F2N2O/c1-7(8,9)6-5(3-12)2-10-4-11-6/h2-4H,1H3
InChIKeyBOGAIPUCLFBJAK-UHFFFAOYSA-N
MW172.13 g/mol
LogP1.40
Rot. Bonds2

About 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde

4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde (PubChem CID 97290556) has the molecular formula C7H6F2N2O and a molecular weight of 172.13 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde
PubChem CID97290556
Molecular FormulaC7H6F2N2O
Molecular Weight172.13 g/mol
Exact Mass172.04
IUPAC Name4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde
SMILESCC(F)(F)c1ncncc1C=O
InChIInChI=1S/C7H6F2N2O/c1-7(8,9)6-5(3-12)2-10-4-11-6/h2-4H,1H3
InChIKeyBOGAIPUCLFBJAK-UHFFFAOYSA-N
XLogP1.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde (CID 97290556) is 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde is CC(F)(F)c1ncncc1C=O.
What is the InChIKey of 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
The InChIKey is BOGAIPUCLFBJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O/c1-7(8,9)6-5(3-12)2-10-4-11-6/h2-4H,1H3.
What are the key properties of 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde?
4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde has a molecular weight of 172.13 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 97290556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).