3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal

C15H17F3O2 — CID 87840372

IUPAC3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal
SMILESCC1CCC(CC(O)(C=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H17F3O2/c1-10-6-7-11(13-5-3-2-4-12(10)13)8-14(20,9-19)15(16,17)18/h2-5,9-11,20H,6-8H2,1H3
InChIKeyFTQJXHUBOKSUDC-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.55
Rot. Bonds3

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

3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal (PubChem CID 87840372) 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-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal
PubChem CID87840372
Molecular FormulaC15H17F3O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal
SMILESCC1CCC(CC(O)(C=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H17F3O2/c1-10-6-7-11(13-5-3-2-4-12(10)13)8-14(20,9-19)15(16,17)18/h2-5,9-11,20H,6-8H2,1H3
InChIKeyFTQJXHUBOKSUDC-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal (CID 87840372) is 3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal is CC1CCC(CC(O)(C=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal?
The InChIKey is FTQJXHUBOKSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2/c1-10-6-7-11(13-5-3-2-4-12(10)13)8-14(20,9-19)15(16,17)18/h2-5,9-11,20H,6-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal?
3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal has a molecular weight of 286.29 g/mol, XLogP of 3.55, 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-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]propanal is sourced from PubChem (CID 87840372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).