2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one

C8H7F3N4O2 — CID 87967895

IUPAC2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one
SMILESO=C1NNN(c2cccc(OC(F)(F)F)c2)N1
InChIInChI=1S/C8H7F3N4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-13-7(16)12-14-15/h1-4,14H,(H2,12,13,16)
InChIKeyFPRAYDHNSJGOAO-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.04
Rot. Bonds2

About 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one

2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one (PubChem CID 87967895) has the molecular formula C8H7F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one
PubChem CID87967895
Molecular FormulaC8H7F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Name2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one
SMILESO=C1NNN(c2cccc(OC(F)(F)F)c2)N1
InChIInChI=1S/C8H7F3N4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-13-7(16)12-14-15/h1-4,14H,(H2,12,13,16)
InChIKeyFPRAYDHNSJGOAO-UHFFFAOYSA-N
XLogP1.04
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 68640570
1-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 64856076
7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59538412
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
4-ethenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168686502
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
2-methyl-1-[3-(trifluoromethoxy)phenyl]pyrrole
CID 70285773
4-[3-(trifluoromethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546042
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one?
The IUPAC name of 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one (CID 87967895) is 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one.
What is the SMILES notation for 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one?
The canonical SMILES for 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one is O=C1NNN(c2cccc(OC(F)(F)F)c2)N1.
What is the InChIKey of 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one?
The InChIKey is FPRAYDHNSJGOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-13-7(16)12-14-15/h1-4,14H,(H2,12,13,16).
What are the key properties of 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one?
2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one has a molecular weight of 248.16 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one is sourced from PubChem (CID 87967895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).