2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine

C13H10F4N4O — CID 155026049

IUPAC2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine
SMILESFc1cc(C2=NNCCO2)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H10F4N4O/c14-9-7-8(12-19-18-4-6-22-12)1-2-10(9)21-5-3-11(20-21)13(15,16)17/h1-3,5,7,18H,4,6H2
InChIKeyLJUTVABHOKXHCP-UHFFFAOYSA-N
MW314.24 g/mol
LogP2.31
Rot. Bonds2

About 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine

2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine (PubChem CID 155026049) has the molecular formula C13H10F4N4O and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine
PubChem CID155026049
Molecular FormulaC13H10F4N4O
Molecular Weight314.24 g/mol
Exact Mass314.08
IUPAC Name2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine
SMILESFc1cc(C2=NNCCO2)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H10F4N4O/c14-9-7-8(12-19-18-4-6-22-12)1-2-10(9)21-5-3-11(20-21)13(15,16)17/h1-3,5,7,18H,4,6H2
InChIKeyLJUTVABHOKXHCP-UHFFFAOYSA-N
XLogP2.31
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Pyrazol-1-ylphenyl)methyl acetate
CID 57718379
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1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole
CID 59154899
[4-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 61631399
[3-Fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 64177086
1-[2-(1,1-Difluoropropoxymethyl)phenyl]pyrazole
CID 68081984
1-[2-(1,1-Difluoroethoxymethyl)phenyl]pyrazole
CID 70791747
1-[4-Fluoro-2-(trifluoromethyl)phenyl]-5-(methoxymethyl)pyrazole
CID 91487701
1-(3-Fluoro-4-pyrazol-1-ylphenyl)-2-methoxyethanamine
CID 122505695
1-[4-[(1R)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole
CID 134395418
(1R,2S)-3-fluoro-1-methoxy-1-(4-pyrazol-1-ylphenyl)propan-2-amine
CID 134395419
[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 138694180

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine?
The IUPAC name of 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine (CID 155026049) is 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine.
What is the SMILES notation for 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine?
The canonical SMILES for 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine is Fc1cc(C2=NNCCO2)ccc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine?
The InChIKey is LJUTVABHOKXHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4O/c14-9-7-8(12-19-18-4-6-22-12)1-2-10(9)21-5-3-11(20-21)13(15,16)17/h1-3,5,7,18H,4,6H2.
What are the key properties of 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine?
2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine has a molecular weight of 314.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5,6-dihydro-4H-1,3,4-oxadiazine is sourced from PubChem (CID 155026049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).