4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

C11H13F3O — CID 12576065

IUPAC4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESO=C1CC2=C(CCCC2)C(C(F)(F)F)C1
InChIInChI=1S/C11H13F3O/c12-11(13,14)10-6-8(15)5-7-3-1-2-4-9(7)10/h10H,1-6H2
InChIKeyNITZAMBWLCCETH-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.40
Rot. Bonds

About 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 12576065) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID12576065
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESO=C1CC2=C(CCCC2)C(C(F)(F)F)C1
InChIInChI=1S/C11H13F3O/c12-11(13,14)10-6-8(15)5-7-3-1-2-4-9(7)10/h10H,1-6H2
InChIKeyNITZAMBWLCCETH-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 12576065) is 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is O=C1CC2=C(CCCC2)C(C(F)(F)F)C1.
What is the InChIKey of 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is NITZAMBWLCCETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c12-11(13,14)10-6-8(15)5-7-3-1-2-4-9(7)10/h10H,1-6H2.
What are the key properties of 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 218.22 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 12576065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).