naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone

C20H13F3O2 — CID 134946866

IUPACnaphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone
SMILESO=C(c1ccc2ccccc2c1)[C@H]1O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H13F3O2/c21-20(22,23)19(16-8-2-1-3-9-16)18(25-19)17(24)15-11-10-13-6-4-5-7-14(13)12-15/h1-12,18H/t18-,19+/m1/s1
InChIKeyDNMOQWYSSIUOBZ-MOPGFXCFSA-N
MW342.32 g/mol
LogP4.88
Rot. Bonds3

About naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone

naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone (PubChem CID 134946866) has the molecular formula C20H13F3O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone
PubChem CID134946866
Molecular FormulaC20H13F3O2
Molecular Weight342.32 g/mol
Exact Mass342.09
IUPAC Namenaphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone
SMILESO=C(c1ccc2ccccc2c1)[C@H]1O[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H13F3O2/c21-20(22,23)19(16-8-2-1-3-9-16)18(25-19)17(24)15-11-10-13-6-4-5-7-14(13)12-15/h1-12,18H/t18-,19+/m1/s1
InChIKeyDNMOQWYSSIUOBZ-MOPGFXCFSA-N
XLogP4.88
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.88
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

4-Phenylchalcone oxide
CID 150734
3'-(Naphthalen-1-yl)spiro[indene-2,2'-oxirane]-1,3-dione
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1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 11736803
1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 90667528
2,3-Dimethoxy-4-phenylphenalen-1-one
CID 85730244
US8815951, Epoxide Hydrolase Inhibitor 13
CID 12846227
US8815951, Epoxide Hydrolase Inhibitor 14
CID 86766829
2-Naphthalenecarboxylic acid, phenylmethyl ester
CID 6452844
Tocris-0615
CID 6604737
1a-(4-fluorophenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 90667527
[3-(4-Methylphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 46886655
[3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 46886657

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
The IUPAC name of naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone (CID 134946866) is naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone.
What is the SMILES notation for naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
The canonical SMILES for naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone is O=C(c1ccc2ccccc2c1)[C@H]1O[C@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
The InChIKey is DNMOQWYSSIUOBZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H13F3O2/c21-20(22,23)19(16-8-2-1-3-9-16)18(25-19)17(24)15-11-10-13-6-4-5-7-14(13)12-15/h1-12,18H/t18-,19+/m1/s1.
What are the key properties of naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone?
naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone has a molecular weight of 342.32 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl-[(2S,3S)-3-phenyl-3-(trifluoromethyl)oxiran-2-yl]methanone is sourced from PubChem (CID 134946866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).