4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde

C12H10F3NOS — CID 162582506

IUPAC4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
SMILESCC1C=CC=C(c2nc(C=O)sc2C(F)(F)F)C1
InChIInChI=1S/C12H10F3NOS/c1-7-3-2-4-8(5-7)10-11(12(13,14)15)18-9(6-17)16-10/h2-4,6-7H,5H2,1H3
InChIKeyIKGKAODZLPPZIJ-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.95
Rot. Bonds2

About 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde

4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 162582506) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
PubChem CID162582506
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde
SMILESCC1C=CC=C(c2nc(C=O)sc2C(F)(F)F)C1
InChIInChI=1S/C12H10F3NOS/c1-7-3-2-4-8(5-7)10-11(12(13,14)15)18-9(6-17)16-10/h2-4,6-7H,5H2,1H3
InChIKeyIKGKAODZLPPZIJ-UHFFFAOYSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.95
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-Methyl-6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazole
CID 148134851
4,5-Dihydro-1,3-benzothiazole-2-carbaldehyde
CID 156849646

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde (CID 162582506) is 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde is CC1C=CC=C(c2nc(C=O)sc2C(F)(F)F)C1.
What is the InChIKey of 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is IKGKAODZLPPZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c1-7-3-2-4-8(5-7)10-11(12(13,14)15)18-9(6-17)16-10/h2-4,6-7H,5H2,1H3.
What are the key properties of 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde?
4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 273.28 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylcyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 162582506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).