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

C12H7F3N2O — CID 118818673

IUPAC4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cncnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)10-4-2-1-3-9(10)11-8(6-18)5-16-7-17-11/h1-7H
InChIKeyVQXCSLQQCVNRNT-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.97
Rot. Bonds2

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

4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde (PubChem CID 118818673) has the molecular formula C12H7F3N2O and a molecular weight of 252.20 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde
PubChem CID118818673
Molecular FormulaC12H7F3N2O
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cncnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)10-4-2-1-3-9(10)11-8(6-18)5-16-7-17-11/h1-7H
InChIKeyVQXCSLQQCVNRNT-UHFFFAOYSA-N
XLogP2.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.97
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

5-fluoro-2-[2-(trifluoromethyl)phenyl]pyridine-4-carbaldehyde
CID 133089617
1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 43324225
5-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 123604776
5-chloro-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbaldehyde
CID 131866781
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
4-fluoro-3,5-bis[2-(trifluoromethyl)phenyl]pyridine
CID 133089510
5,6-bis[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 134629102
4,6-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 118817860
3,5-dichloro-2-[2-(trifluoromethyl)phenyl]pyridine
CID 134623597
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzaldehyde
CID 134617334
6-methoxy-5-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 134631360
8-methyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydroquinoline-3-carbaldehyde
CID 162545581

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde (CID 118818673) is 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde is O=Cc1cncnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
The InChIKey is VQXCSLQQCVNRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O/c13-12(14,15)10-4-2-1-3-9(10)11-8(6-18)5-16-7-17-11/h1-7H.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde?
4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde has a molecular weight of 252.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 118818673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).