7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde

C12H13F3O2 — CID 102124202

IUPAC7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde
SMILESO=CC12CC=C(OC(F)(F)F)C=C1CCCC2
InChIInChI=1S/C12H13F3O2/c13-12(14,15)17-10-4-6-11(8-16)5-2-1-3-9(11)7-10/h4,7-8H,1-3,5-6H2
InChIKeyBDBSYZYLFUYLRT-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.50
Rot. Bonds2

About 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde

7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde (PubChem CID 102124202) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde.

Molecular Properties

Compound Name7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde
PubChem CID102124202
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde
SMILESO=CC12CC=C(OC(F)(F)F)C=C1CCCC2
InChIInChI=1S/C12H13F3O2/c13-12(14,15)17-10-4-6-11(8-16)5-2-1-3-9(11)7-10/h4,7-8H,1-3,5-6H2
InChIKeyBDBSYZYLFUYLRT-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.50
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 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde?
The IUPAC name of 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde (CID 102124202) is 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde.
What is the SMILES notation for 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde?
The canonical SMILES for 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde is O=CC12CC=C(OC(F)(F)F)C=C1CCCC2.
What is the InChIKey of 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde?
The InChIKey is BDBSYZYLFUYLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c13-12(14,15)17-10-4-6-11(8-16)5-2-1-3-9(11)7-10/h4,7-8H,1-3,5-6H2.
What are the key properties of 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde?
7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde has a molecular weight of 246.23 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-naphthalene-4a-carbaldehyde is sourced from PubChem (CID 102124202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).