2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde

C12H10F6O2 — CID 89293959

IUPAC2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
SMILESC[C@@H](OCC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-7(20-3-2-19)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h2,4-7H,3H2,1H3/t7-/m1/s1
InChIKeyDWKLWUZVNLIACY-SSDOTTSWSA-N
MW300.20 g/mol
LogP4.00
Rot. Bonds4

About 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde

2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde (PubChem CID 89293959) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde.

Molecular Properties

Compound Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
PubChem CID89293959
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
SMILESC[C@@H](OCC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-7(20-3-2-19)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h2,4-7H,3H2,1H3/t7-/m1/s1
InChIKeyDWKLWUZVNLIACY-SSDOTTSWSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.00
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 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde?
The IUPAC name of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde (CID 89293959) is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde.
What is the SMILES notation for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde?
The canonical SMILES for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde is C[C@@H](OCC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde?
The InChIKey is DWKLWUZVNLIACY-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H10F6O2/c1-7(20-3-2-19)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h2,4-7H,3H2,1H3/t7-/m1/s1.
What are the key properties of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde?
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde has a molecular weight of 300.20 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde is sourced from PubChem (CID 89293959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).