(3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one

C12H12F3NO2 — CID 102287566

IUPAC(3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one
SMILESO=C1C[C@@H](C(F)(F)F)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)10-6-11(17)18-7-9(16-10)8-4-2-1-3-5-8/h1-5,9-10,16H,6-7H2/t9-,10+/m1/s1
InChIKeyXYAOPXUHPNPAHZ-ZJUUUORDSA-N
MW259.23 g/mol
LogP2.20
Rot. Bonds1

About (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one

(3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one (PubChem CID 102287566) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one.

Molecular Properties

Compound Name(3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one
PubChem CID102287566
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one
SMILESO=C1C[C@@H](C(F)(F)F)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)10-6-11(17)18-7-9(16-10)8-4-2-1-3-5-8/h1-5,9-10,16H,6-7H2/t9-,10+/m1/s1
InChIKeyXYAOPXUHPNPAHZ-ZJUUUORDSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-((2-ethoxy-2-oxo-1-phenylethyl)amino)propanoate
CID 3316589
(3R,11R,E)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 71454801
(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one
CID 11020724
(3R,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one
CID 11042586
Ethyl 3-(4-fluorophenyl)-3-(octylamino)propanoate
CID 16078853
3-[[2-(Trifluoromethyl)phenyl]methylamino]oxolan-2-one
CID 43823856
(4S)-4-(benzylamino)oxolan-2-one
CID 44328147
ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
CID 15953650
(3S,5R)-5-Phenyl-3-(prop-2-en-1-yl)-3-(trifluoromethyl)morpholin-2-one
CID 15953651
(3S,5R)-5-Phenyl-3-propyl-3-(trifluoromethyl)morpholin-2-one
CID 71422312
(R)-5-phenylmorpholin-2-one
CID 11126817
3-(4-(Trifluoromethyl)phenyl)-1,4-oxazepane
CID 72734266

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one?
The IUPAC name of (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one (CID 102287566) is (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one.
What is the SMILES notation for (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one?
The canonical SMILES for (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one is O=C1C[C@@H](C(F)(F)F)N[C@@H](c2ccccc2)CO1.
What is the InChIKey of (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one?
The InChIKey is XYAOPXUHPNPAHZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)10-6-11(17)18-7-9(16-10)8-4-2-1-3-5-8/h1-5,9-10,16H,6-7H2/t9-,10+/m1/s1.
What are the key properties of (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one?
(3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one has a molecular weight of 259.23 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-phenyl-5-(trifluoromethyl)-1,4-oxazepan-7-one is sourced from PubChem (CID 102287566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).