2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde

C11H8F3NOS — CID 88884453

IUPAC2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde
SMILESO=CC1CN=C(c2ccc(C(F)(F)F)cc2)S1
InChIInChI=1S/C11H8F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10/h1-4,6,9H,5H2
InChIKeyGSZZGIUCZVZIPL-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.77
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde

2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde (PubChem CID 88884453) has the molecular formula C11H8F3NOS and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde
PubChem CID88884453
Molecular FormulaC11H8F3NOS
Molecular Weight259.25 g/mol
Exact Mass259.03
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde
SMILESO=CC1CN=C(c2ccc(C(F)(F)F)cc2)S1
InChIInChI=1S/C11H8F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10/h1-4,6,9H,5H2
InChIKeyGSZZGIUCZVZIPL-UHFFFAOYSA-N
XLogP2.77
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.77
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

Ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807484
Ethyl4-methyl-2-(4-(trifluoromethyl)phenyl)-4,5-dihydrothiazole-5-carboxylate
CID 68177059
1-[2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol
CID 68199502
1-[2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]ethanone
CID 68199503
[4-Methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methanol
CID 71053768
Ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 75113359
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole
CID 175287640
9-Phenyl-1,4,8-trithia-10-azaspiro[4.5]dec-9-ene-6-carbaldehyde
CID 12404343
Ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 11023532
ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 45378974
2-[4-(Trifluoromethyl)phenyl]-4(5H)-thiazolone
CID 46783289
2-(2-Fluoro-4-methylphenyl)-1,3-thiazol-4-one
CID 130501299

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde (CID 88884453) is 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde is O=CC1CN=C(c2ccc(C(F)(F)F)cc2)S1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde?
The InChIKey is GSZZGIUCZVZIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10/h1-4,6,9H,5H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde?
2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde has a molecular weight of 259.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 88884453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).