5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde

C12H8Cl2F3N3O — CID 22058568

IUPAC5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde
SMILESCc1nc(Cl)c(C=O)n1Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N3O/c1-6-19-11(14)10(5-21)20(6)4-9-8(13)2-7(3-18-9)12(15,16)17/h2-3,5H,4H2,1H3
InChIKeyXURWXHNVFFNNSS-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.77
Rot. Bonds3

About 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde

5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde (PubChem CID 22058568) has the molecular formula C12H8Cl2F3N3O and a molecular weight of 338.12 g/mol. Its IUPAC name is 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde
PubChem CID22058568
Molecular FormulaC12H8Cl2F3N3O
Molecular Weight338.12 g/mol
Exact Mass337.00
IUPAC Name5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde
SMILESCc1nc(Cl)c(C=O)n1Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N3O/c1-6-19-11(14)10(5-21)20(6)4-9-8(13)2-7(3-18-9)12(15,16)17/h2-3,5H,4H2,1H3
InChIKeyXURWXHNVFFNNSS-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.77
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

methyl 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22485064
6-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethylbenzimidazol-5-yl]-3-ethylpyridine-2-carboxylic acid
CID 70019640
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 71627819
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485067
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formylpyrazole-4-carbonitrile
CID 19020335
2-butyl-3-chloro-5-(trifluoromethyl)pyridine
CID 68842183
2-[4,7-bis(carboxymethyl)-10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162536618
3-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine
CID 30773040
2,4-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methylpyridine-3-carboxamide
CID 22027361
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-N-(dimethylaminomethylidene)triazole-4-carboxamide
CID 103596103
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethylazanium chloride
CID 22637222
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxyethanimine
CID 3803727

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde (CID 22058568) is 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde is Cc1nc(Cl)c(C=O)n1Cc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde?
The InChIKey is XURWXHNVFFNNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O/c1-6-19-11(14)10(5-21)20(6)4-9-8(13)2-7(3-18-9)12(15,16)17/h2-3,5H,4H2,1H3.
What are the key properties of 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde?
5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde has a molecular weight of 338.12 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 22058568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).