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

C16H19F3O2 — CID 24749153

IUPAC2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
SMILESCCC1(CC(O)(C=O)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C16H19F3O2/c1-2-14(10-15(21,11-20)16(17,18)19)9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,11,21H,2,5,7,9-10H2,1H3
InChIKeyQYNKYNSJFVVJES-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.55
Rot. Bonds4

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

2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal (PubChem CID 24749153) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal.

Molecular Properties

Compound Name2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
PubChem CID24749153
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
SMILESCCC1(CC(O)(C=O)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C16H19F3O2/c1-2-14(10-15(21,11-20)16(17,18)19)9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,11,21H,2,5,7,9-10H2,1H3
InChIKeyQYNKYNSJFVVJES-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
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 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
The IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal (CID 24749153) is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal.
What is the SMILES notation for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
The canonical SMILES for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal is CCC1(CC(O)(C=O)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
The InChIKey is QYNKYNSJFVVJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-2-14(10-15(21,11-20)16(17,18)19)9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,11,21H,2,5,7,9-10H2,1H3.
What are the key properties of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal has a molecular weight of 300.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal is sourced from PubChem (CID 24749153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).