3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal

C12H12ClF3O2 — CID 14350708

IUPAC3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF3O2/c1-11(2,7-17)6-8-3-4-10(9(13)5-8)18-12(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyREYYRKVWADPRLL-UHFFFAOYSA-N
MW280.67 g/mol
LogP4.01
Rot. Bonds4

About 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal

3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal (PubChem CID 14350708) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal
PubChem CID14350708
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF3O2/c1-11(2,7-17)6-8-3-4-10(9(13)5-8)18-12(14,15)16/h3-5,7H,6H2,1-2H3
InChIKeyREYYRKVWADPRLL-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal?
The IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal (CID 14350708) is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal is CC(C)(C=O)Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal?
The InChIKey is REYYRKVWADPRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-11(2,7-17)6-8-3-4-10(9(13)5-8)18-12(14,15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal?
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal has a molecular weight of 280.67 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropanal is sourced from PubChem (CID 14350708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).