4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane

C13H11ClF3N3O — CID 145136375

IUPAC4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane
SMILESCC.O=Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl
InChIInChI=1S/C11H5ClF3N3O.C2H6/c12-8-1-9(16-4-7(8)5-19)6-2-17-10(18-3-6)11(13,14)15;1-2/h1-5H;1-2H3
InChIKeyOQAHKMUAELFAAR-UHFFFAOYSA-N
MW317.70 g/mol
LogP4.05
Rot. Bonds2

About 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane

4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane (PubChem CID 145136375) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane.

Molecular Properties

Compound Name4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane
PubChem CID145136375
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane
SMILESCC.O=Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl
InChIInChI=1S/C11H5ClF3N3O.C2H6/c12-8-1-9(16-4-7(8)5-19)6-2-17-10(18-3-6)11(13,14)15;1-2/h1-5H;1-2H3
InChIKeyOQAHKMUAELFAAR-UHFFFAOYSA-N
XLogP4.05
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 54.05
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

5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde
CID 118008059
N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 122489027
N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136522
5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]benzaldehyde
CID 169095272
N-methyl-5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-amine;hydrochloride
CID 154637108
1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
CID 162613421
[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
CID 118008127
ethane;(2Z)-2-ethenyl-3-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]penta-2,4-dienoic acid
CID 144826421
N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]ethenamine
CID 167095431
5-chloro-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carbaldehyde
CID 134629495
2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136742
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
CID 145136645

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane?
The IUPAC name of 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane (CID 145136375) is 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane.
What is the SMILES notation for 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane?
The canonical SMILES for 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane is CC.O=Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.
What is the InChIKey of 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane?
The InChIKey is OQAHKMUAELFAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N3O.C2H6/c12-8-1-9(16-4-7(8)5-19)6-2-17-10(18-3-6)11(13,14)15;1-2/h1-5H;1-2H3.
What are the key properties of 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane?
4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane has a molecular weight of 317.70 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;ethane is sourced from PubChem (CID 145136375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).