(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone

C16H13FO2 — CID 135068718

IUPAC(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone
SMILESC[C@@]1(c2ccccc2)O[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FO2/c1-16(12-5-3-2-4-6-12)15(19-16)14(18)11-7-9-13(17)10-8-11/h2-10,15H,1H3/t15-,16-/m0/s1
InChIKeyGRNXKVLEJBTCOA-HOTGVXAUSA-N
MW256.28 g/mol
LogP3.32
Rot. Bonds3

About (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone

(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone (PubChem CID 135068718) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone
PubChem CID135068718
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone
SMILESC[C@@]1(c2ccccc2)O[C@H]1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FO2/c1-16(12-5-3-2-4-6-12)15(19-16)14(18)11-7-9-13(17)10-8-11/h2-10,15H,1H3/t15-,16-/m0/s1
InChIKeyGRNXKVLEJBTCOA-HOTGVXAUSA-N
XLogP3.32
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.32
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

[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 135069666
sodium 3-methyl-3-phenyloxirane-2-carboxylate
CID 23672387
(2,4-dibenzoyl-5-methyl-5-phenyloxolan-3-yl)-phenylmethanone
CID 571414
[(2S,4R,5R)-2-benzoyl-5-(4-fluorobenzoyl)-1,3-dioxolan-4-yl]-phenylmethanone
CID 25112566
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
[(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone
CID 129419567
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
(4-fluorophenyl)-phenylmethanone
CID 161464622
4-fluoro-N-(3-phenyloxetan-3-yl)benzamide
CID 139015652
(4-fluorophenyl)-(1-methyl-3-phenylaziridin-2-yl)methanone
CID 166441417
4-benzoyl-5-(4-fluorophenyl)oxolane-2,3-dione
CID 4743268
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone (CID 135068718) is (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone is C[C@@]1(c2ccccc2)O[C@H]1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone?
The InChIKey is GRNXKVLEJBTCOA-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H13FO2/c1-16(12-5-3-2-4-6-12)15(19-16)14(18)11-7-9-13(17)10-8-11/h2-10,15H,1H3/t15-,16-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone?
(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone has a molecular weight of 256.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone is sourced from PubChem (CID 135068718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).