4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde

C13H8ClF3N2O — CID 80727014

IUPAC4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H8ClF3N2O/c1-7-18-11(10(6-20)12(14)19-7)8-2-4-9(5-3-8)13(15,16)17/h2-6H,1H3
InChIKeyZFJSIVDDPXNILB-UHFFFAOYSA-N
MW300.67 g/mol
LogP3.94
Rot. Bonds2

About 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde (PubChem CID 80727014) has the molecular formula C13H8ClF3N2O and a molecular weight of 300.67 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde
PubChem CID80727014
Molecular FormulaC13H8ClF3N2O
Molecular Weight300.67 g/mol
Exact Mass300.03
IUPAC Name4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H8ClF3N2O/c1-7-18-11(10(6-20)12(14)19-7)8-2-4-9(5-3-8)13(15,16)17/h2-6H,1H3
InChIKeyZFJSIVDDPXNILB-UHFFFAOYSA-N
XLogP3.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 53.94
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-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde (CID 80727014) is 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
The InChIKey is ZFJSIVDDPXNILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O/c1-7-18-11(10(6-20)12(14)19-7)8-2-4-9(5-3-8)13(15,16)17/h2-6H,1H3.
What are the key properties of 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde has a molecular weight of 300.67 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80727014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).