3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde

C12H6ClF3N2O — CID 154324618

IUPAC3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde
SMILESO=Cc1cccc(Cl)c1-c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C12H6ClF3N2O/c13-8-3-1-2-7(6-19)10(8)9-4-5-17-11(18-9)12(14,15)16/h1-6H
InChIKeyBKGIOMBHDWCKGV-UHFFFAOYSA-N
MW286.64 g/mol
LogP3.63
Rot. Bonds2

About 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde

3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde (PubChem CID 154324618) has the molecular formula C12H6ClF3N2O and a molecular weight of 286.64 g/mol. Its IUPAC name is 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde
PubChem CID154324618
Molecular FormulaC12H6ClF3N2O
Molecular Weight286.64 g/mol
Exact Mass286.01
IUPAC Name3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde
SMILESO=Cc1cccc(Cl)c1-c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C12H6ClF3N2O/c13-8-3-1-2-7(6-19)10(8)9-4-5-17-11(18-9)12(14,15)16/h1-6H
InChIKeyBKGIOMBHDWCKGV-UHFFFAOYSA-N
XLogP3.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-2-(trifluoromethyl)pyrimidine
CID 56956173
4-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)pyrimidine
CID 116903681
2-(2,3,6-trichlorophenyl)-3-(trifluoromethyl)pyridine-4-carbaldehyde
CID 118819242
2-chloro-3-[4-(trifluoromethyl)phenyl]pyridine-4-carbaldehyde
CID 119013869
4-(4-bromophenyl)-2-(trifluoromethyl)pyrimidine
CID 116903672
4-(5-bromothiophen-2-yl)-2-(trifluoromethyl)pyrimidine
CID 116903682
2-chloro-3-(2,3-difluorophenyl)pyridine-4-carbaldehyde
CID 133093653
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
CID 68627815
4-(4-methoxyphenyl)-2-(trifluoromethyl)pyrimidine
CID 116903673
2-(2,3-dichlorophenyl)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 170837705
4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)pyrimidine
CID 167422581
3-chloro-2-(difluoromethoxy)benzaldehyde
CID 112611467

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde?
The IUPAC name of 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde (CID 154324618) is 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde.
What is the SMILES notation for 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde?
The canonical SMILES for 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde is O=Cc1cccc(Cl)c1-c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde?
The InChIKey is BKGIOMBHDWCKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O/c13-8-3-1-2-7(6-19)10(8)9-4-5-17-11(18-9)12(14,15)16/h1-6H.
What are the key properties of 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde?
3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde has a molecular weight of 286.64 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(trifluoromethyl)pyrimidin-4-yl]benzaldehyde is sourced from PubChem (CID 154324618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).