5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde

C13H6F6N2O — CID 169095272

IUPAC5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H6F6N2O/c14-12(15,16)9-1-2-10(7(3-9)6-22)8-4-20-11(21-5-8)13(17,18)19/h1-6H
InChIKeyBHQQDNZMGRAIMG-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.99
Rot. Bonds2

About 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde

5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde (PubChem CID 169095272) has the molecular formula C13H6F6N2O and a molecular weight of 320.19 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde
PubChem CID169095272
Molecular FormulaC13H6F6N2O
Molecular Weight320.19 g/mol
Exact Mass320.04
IUPAC Name5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H6F6N2O/c14-12(15,16)9-1-2-10(7(3-9)6-22)8-4-20-11(21-5-8)13(17,18)19/h1-6H
InChIKeyBHQQDNZMGRAIMG-UHFFFAOYSA-N
XLogP3.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.99
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

2-(3-methylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649099
4-(trifluoromethyl)phthalaldehyde
CID 23496648
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649093
2-fluoro-5-[3-(trifluoromethyl)phenyl]pyridine-4-carbaldehyde
CID 133089606
5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde
CID 118008059
[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
CID 147170716
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
4-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 82382595
4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane
CID 145136375
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde?
The IUPAC name of 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde (CID 169095272) is 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde.
What is the SMILES notation for 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde?
The canonical SMILES for 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde is O=Cc1cc(C(F)(F)F)ccc1-c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde?
The InChIKey is BHQQDNZMGRAIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N2O/c14-12(15,16)9-1-2-10(7(3-9)6-22)8-4-20-11(21-5-8)13(17,18)19/h1-6H.
What are the key properties of 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde?
5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde has a molecular weight of 320.19 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde is sourced from PubChem (CID 169095272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).