3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal

C14H15F3O2 — CID 87840054

IUPAC3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal
SMILESO=CC(O)(CC1CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H15F3O2/c15-14(16,17)13(19,9-18)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,9,11,19H,3,5-6,8H2
InChIKeyJXSYZDXPEFOUIC-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.99
Rot. Bonds3

About 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal

3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal (PubChem CID 87840054) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal
PubChem CID87840054
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal
SMILESO=CC(O)(CC1CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H15F3O2/c15-14(16,17)13(19,9-18)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,9,11,19H,3,5-6,8H2
InChIKeyJXSYZDXPEFOUIC-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.99
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-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal (CID 87840054) is 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal is O=CC(O)(CC1CCCc2ccccc21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal?
The InChIKey is JXSYZDXPEFOUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c15-14(16,17)13(19,9-18)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,9,11,19H,3,5-6,8H2.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal?
3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal has a molecular weight of 272.27 g/mol, XLogP of 2.99, 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-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propanal is sourced from PubChem (CID 87840054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).