3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal

C15H17F3O2 — CID 24749155

IUPAC3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal
SMILESCC1(CC(O)(C=O)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C15H17F3O2/c1-13(9-14(20,10-19)15(16,17)18)8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,10,20H,4,6,8-9H2,1H3
InChIKeyGSMBAUSOKRTREG-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.16
Rot. Bonds3

About 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal

3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal (PubChem CID 24749155) has the molecular formula C15H17F3O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal
PubChem CID24749155
Molecular FormulaC15H17F3O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal
SMILESCC1(CC(O)(C=O)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C15H17F3O2/c1-13(9-14(20,10-19)15(16,17)18)8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,10,20H,4,6,8-9H2,1H3
InChIKeyGSMBAUSOKRTREG-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal (CID 24749155) is 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal is CC1(CC(O)(C=O)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal?
The InChIKey is GSMBAUSOKRTREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2/c1-13(9-14(20,10-19)15(16,17)18)8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,10,20H,4,6,8-9H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal?
3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal has a molecular weight of 286.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanal is sourced from PubChem (CID 24749155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).