4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde

C12H12BrF3OS — CID 174835358

IUPAC4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde
SMILESCC(C)(C)Sc1c(C=O)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C12H12BrF3OS/c1-11(2,3)18-10-7(6-17)4-5-8(13)9(10)12(14,15)16/h4-6H,1-3H3
InChIKeyKDJMSYCKUPTQCD-UHFFFAOYSA-N
MW341.19 g/mol
LogP5.17
Rot. Bonds2

About 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde

4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde (PubChem CID 174835358) has the molecular formula C12H12BrF3OS and a molecular weight of 341.19 g/mol. Its IUPAC name is 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde
PubChem CID174835358
Molecular FormulaC12H12BrF3OS
Molecular Weight341.19 g/mol
Exact Mass339.97
IUPAC Name4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde
SMILESCC(C)(C)Sc1c(C=O)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C12H12BrF3OS/c1-11(2,3)18-10-7(6-17)4-5-8(13)9(10)12(14,15)16/h4-6H,1-3H3
InChIKeyKDJMSYCKUPTQCD-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.19
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-5-(trifluoromethyl)benzaldehyde
CID 7018047
4-Bromo-3-(trifluoromethyl)benzaldehyde
CID 12187220
4-Bromo-2-(methylsulfanyl)benzaldehyde
CID 59251276
4-Bromo-2-(propan-2-ylsulfanyl)benzaldehyde
CID 63803394
4-(2-Bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde
CID 18630806
2-Bromo-3-methyl-5-(trifluoromethyl)benzaldehyde
CID 86682264
3-Bromo-2-tert-butylsulfanyl-4-fluorobenzaldehyde
CID 87138592
2-Bromo-3-fluoro-6-methylsulfanylbenzaldehyde
CID 118165075
6-Bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde
CID 118524892
4-Bromo-3-(difluoromethyl)-5-methylbenzaldehyde
CID 131536340
2-Bromo-5-(trifluoromethyl)benzaldehyde;ethane
CID 145590396
6-Bromo-7-(difluoromethyl)-1-benzothiophen-3-one
CID 146451304

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde (CID 174835358) is 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde is CC(C)(C)Sc1c(C=O)ccc(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde?
The InChIKey is KDJMSYCKUPTQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3OS/c1-11(2,3)18-10-7(6-17)4-5-8(13)9(10)12(14,15)16/h4-6H,1-3H3.
What are the key properties of 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde?
4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde has a molecular weight of 341.19 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 174835358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).