4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde

C12H6ClF3N2O2 — CID 79079025

IUPAC4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H6ClF3N2O2/c13-11-9(5-19)10(17-6-18-11)7-2-1-3-8(4-7)20-12(14,15)16/h1-6H
InChIKeyGIPJIKDDZJSJKN-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.51
Rot. Bonds3

About 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde

4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde (PubChem CID 79079025) has the molecular formula C12H6ClF3N2O2 and a molecular weight of 302.64 g/mol. Its IUPAC name is 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde
PubChem CID79079025
Molecular FormulaC12H6ClF3N2O2
Molecular Weight302.64 g/mol
Exact Mass302.01
IUPAC Name4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H6ClF3N2O2/c13-11-9(5-19)10(17-6-18-11)7-2-1-3-8(4-7)20-12(14,15)16/h1-6H
InChIKeyGIPJIKDDZJSJKN-UHFFFAOYSA-N
XLogP3.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(3-fluorophenyl)pyrimidine-5-carbaldehyde
CID 79072758
4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde
CID 66366312
2,3-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carbaldehyde
CID 134617500
5-fluoro-3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbaldehyde
CID 133089187
1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 118994485
4-fluoro-2-[3-(trifluoromethoxy)phenyl]benzaldehyde
CID 103694064
2-[3-chloro-2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134625724
6-amino-3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbaldehyde
CID 87405373
4-chloro-6-pyridin-2-ylpyrimidine-5-carbaldehyde
CID 79078535
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
N,N-dipropyl-4-[3-(trifluoromethoxy)phenyl]pyrimidin-5-amine
CID 174526965

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde (CID 79079025) is 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde?
The InChIKey is GIPJIKDDZJSJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2/c13-11-9(5-19)10(17-6-18-11)7-2-1-3-8(4-7)20-12(14,15)16/h1-6H.
What are the key properties of 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde?
4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde has a molecular weight of 302.64 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 79079025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).