5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C16H12F5N3O2 — CID 175024670

IUPAC5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(C2=CC=C(C3=NNC(=O)OC3)CC2(F)C(F)(F)F)ccc1F
InChIInChI=1S/C16H12F5N3O2/c17-11-4-2-8(5-12(11)22)10-3-1-9(6-15(10,18)16(19,20)21)13-7-26-14(25)24-23-13/h1-5H,6-7,22H2,(H,24,25)
InChIKeyMADQDUKVGHAKMS-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.49
Rot. Bonds2

About 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 175024670) has the molecular formula C16H12F5N3O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID175024670
Molecular FormulaC16H12F5N3O2
Molecular Weight373.28 g/mol
Exact Mass373.08
IUPAC Name5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(C2=CC=C(C3=NNC(=O)OC3)CC2(F)C(F)(F)F)ccc1F
InChIInChI=1S/C16H12F5N3O2/c17-11-4-2-8(5-12(11)22)10-3-1-9(6-15(10,18)16(19,20)21)13-7-26-14(25)24-23-13/h1-5H,6-7,22H2,(H,24,25)
InChIKeyMADQDUKVGHAKMS-UHFFFAOYSA-N
XLogP3.49
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462897
5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 142524556
5-[3-fluoro-4-(2-hydroxyphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462743
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003
5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462709
5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 70245000
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463024
5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462669
5-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462816
5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462992
2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one
CID 89247675
5-[3-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462718

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 175024670) is 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Nc1cc(C2=CC=C(C3=NNC(=O)OC3)CC2(F)C(F)(F)F)ccc1F.
What is the InChIKey of 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is MADQDUKVGHAKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O2/c17-11-4-2-8(5-12(11)22)10-3-1-9(6-15(10,18)16(19,20)21)13-7-26-14(25)24-23-13/h1-5H,6-7,22H2,(H,24,25).
What are the key properties of 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 373.28 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-4-fluorophenyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 175024670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).