3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol

C16H13F3N2O2 — CID 137475175

IUPAC3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol
SMILESOc1cccc(-c2ccc(C3=NNCOC3)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)14-7-11(15-8-23-9-20-21-15)4-5-13(14)10-2-1-3-12(22)6-10/h1-7,20,22H,8-9H2
InChIKeyCWTKCJYYSXISEC-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.36
Rot. Bonds2

About 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol

3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol (PubChem CID 137475175) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol
PubChem CID137475175
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol
SMILESOc1cccc(-c2ccc(C3=NNCOC3)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)14-7-11(15-8-23-9-20-21-15)4-5-13(14)10-2-1-3-12(22)6-10/h1-7,20,22H,8-9H2
InChIKeyCWTKCJYYSXISEC-UHFFFAOYSA-N
XLogP3.36
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(trifluoromethyl)-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]-3,6-dihydro-2H-1,3,4-oxadiazine
CID 172796933
5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462669
formic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174724121
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
4-(3-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]-5H-indeno[1,2-b]pyridin-8-ol
CID 155517830
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
3-(2,4-difluorophenyl)phenol
CID 11356203
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003
3-[2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol
CID 53222164
3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
CID 44542800
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206
azulene-1,5-diol
CID 71327638

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol (CID 137475175) is 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol is Oc1cccc(-c2ccc(C3=NNCOC3)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol?
The InChIKey is CWTKCJYYSXISEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c17-16(18,19)14-7-11(15-8-23-9-20-21-15)4-5-13(14)10-2-1-3-12(22)6-10/h1-7,20,22H,8-9H2.
What are the key properties of 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol?
3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol has a molecular weight of 322.29 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-dihydro-2H-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 137475175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).