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

C20H13F3O2 — CID 134946864

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

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

[(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone (PubChem CID 134946864) has the molecular formula C20H13F3O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone
PubChem CID134946864
Molecular FormulaC20H13F3O2
Molecular Weight342.32 g/mol
Exact Mass342.09
IUPAC Name[(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1O[C@]1(c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C20H13F3O2/c21-20(22,23)19(16-11-10-13-6-4-5-9-15(13)12-16)18(25-19)17(24)14-7-2-1-3-8-14/h1-12,18H/t18-,19+/m1/s1
InChIKeyYRXHUMPBJRQRIT-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

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CID 150734
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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 [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone (CID 134946864) is [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1O[C@]1(c1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is YRXHUMPBJRQRIT-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H13F3O2/c21-20(22,23)19(16-11-10-13-6-4-5-9-15(13)12-16)18(25-19)17(24)14-7-2-1-3-8-14/h1-12,18H/t18-,19+/m1/s1.
What are the key properties of [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
[(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone 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 [(2S,3S)-3-naphthalen-2-yl-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 134946864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).