6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde

C9H9F3N2O2 — CID 83895912

IUPAC6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESCC(C)Oc1cc(C=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-5(2)16-7-3-6(4-15)13-8(14-7)9(10,11)12/h3-5H,1-2H3
InChIKeySMCPZRKNNUITNL-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.10
Rot. Bonds3

About 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde

6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 83895912) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID83895912
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESCC(C)Oc1cc(C=O)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-5(2)16-7-3-6(4-15)13-8(14-7)9(10,11)12/h3-5H,1-2H3
InChIKeySMCPZRKNNUITNL-UHFFFAOYSA-N
XLogP2.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (CID 83895912) is 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde is CC(C)Oc1cc(C=O)nc(C(F)(F)F)n1.
What is the InChIKey of 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is SMCPZRKNNUITNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5(2)16-7-3-6(4-15)13-8(14-7)9(10,11)12/h3-5H,1-2H3.
What are the key properties of 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 234.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 83895912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).