6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one

C15H15F3N2O2 — CID 147853907

IUPAC6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
SMILESCCC(=O)CCCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H15F3N2O2/c1-2-12(21)5-3-4-10-6-8-11(9-7-10)13-19-14(22-20-13)15(16,17)18/h6-9H,2-5H2,1H3
InChIKeyHVIYYYROVDAFIG-UHFFFAOYSA-N
MW312.29 g/mol
LogP4.06
Rot. Bonds6

About 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one

6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one (PubChem CID 147853907) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one.

Molecular Properties

Compound Name6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
PubChem CID147853907
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
SMILESCCC(=O)CCCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H15F3N2O2/c1-2-12(21)5-3-4-10-6-8-11(9-7-10)13-19-14(22-20-13)15(16,17)18/h6-9H,2-5H2,1H3
InChIKeyHVIYYYROVDAFIG-UHFFFAOYSA-N
XLogP4.06
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 137366881
2-methyl-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]butanamide
CID 135326242
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine
CID 159614709
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
N-(2-hydroxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768861
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 158439305
(2S)-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155220226
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
2-[propanoyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl propanoate
CID 155768439

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one?
The IUPAC name of 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one (CID 147853907) is 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one.
What is the SMILES notation for 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one?
The canonical SMILES for 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one is CCC(=O)CCCc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one?
The InChIKey is HVIYYYROVDAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-2-12(21)5-3-4-10-6-8-11(9-7-10)13-19-14(22-20-13)15(16,17)18/h6-9H,2-5H2,1H3.
What are the key properties of 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one?
6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one has a molecular weight of 312.29 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one is sourced from PubChem (CID 147853907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).