1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde

C13H10ClF3N2O — CID 152668229

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde
SMILESCC1=C(C=O)C=CN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H10ClF3N2O/c1-8-6-19(3-2-9(8)7-20)12-11(14)4-10(5-18-12)13(15,16)17/h2-5,7H,6H2,1H3
InChIKeyZKYUPRPQSZRPAH-UHFFFAOYSA-N
MW302.68 g/mol
LogP3.60
Rot. Bonds2

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde (PubChem CID 152668229) has the molecular formula C13H10ClF3N2O and a molecular weight of 302.68 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde
PubChem CID152668229
Molecular FormulaC13H10ClF3N2O
Molecular Weight302.68 g/mol
Exact Mass302.04
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde
SMILESCC1=C(C=O)C=CN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H10ClF3N2O/c1-8-6-19(3-2-9(8)7-20)12-11(14)4-10(5-18-12)13(15,16)17/h2-5,7H,6H2,1H3
InChIKeyZKYUPRPQSZRPAH-UHFFFAOYSA-N
XLogP3.60
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 53.60
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-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile
CID 86746664
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43168608
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methylpyrazol-3-amine
CID 62677167
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 2767083
3-chloro-2-(5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 54945268
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103725154
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formylpyrazole-4-carbonitrile
CID 19020335
3-chloro-2-(3-chloropyrrol-1-yl)-5-(trifluoromethyl)pyridine
CID 54246481
5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 43348631
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 102785855
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperidin-3-ol
CID 115871414

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde (CID 152668229) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde is CC1=C(C=O)C=CN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde?
The InChIKey is ZKYUPRPQSZRPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O/c1-8-6-19(3-2-9(8)7-20)12-11(14)4-10(5-18-12)13(15,16)17/h2-5,7H,6H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde has a molecular weight of 302.68 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde is sourced from PubChem (CID 152668229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).