(2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

C18H13F3O2 — CID 134952641

IUPAC(2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CC[C@@]12O[C@@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O2/c19-18(20,21)13-7-5-12(6-8-13)16-17(23-16)10-9-11-3-1-2-4-14(11)15(17)22/h1-8,16H,9-10H2/t16-,17-/m1/s1
InChIKeyXNUAGCBNUHTSMX-IAGOWNOFSA-N
MW318.29 g/mol
LogP4.34
Rot. Bonds1

About (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

(2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (PubChem CID 134952641) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.

Molecular Properties

Compound Name(2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
PubChem CID134952641
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name(2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESO=C1c2ccccc2CC[C@@]12O[C@@H]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O2/c19-18(20,21)13-7-5-12(6-8-13)16-17(23-16)10-9-11-3-1-2-4-14(11)15(17)22/h1-8,16H,9-10H2/t16-,17-/m1/s1
InChIKeyXNUAGCBNUHTSMX-IAGOWNOFSA-N
XLogP4.34
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The IUPAC name of (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (CID 134952641) is (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.
What is the SMILES notation for (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The canonical SMILES for (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is O=C1c2ccccc2CC[C@@]12O[C@@H]2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The InChIKey is XNUAGCBNUHTSMX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H13F3O2/c19-18(20,21)13-7-5-12(6-8-13)16-17(23-16)10-9-11-3-1-2-4-14(11)15(17)22/h1-8,16H,9-10H2/t16-,17-/m1/s1.
What are the key properties of (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
(2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one has a molecular weight of 318.29 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is sourced from PubChem (CID 134952641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).