4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one

C8H5F2IN4O2 — CID 137132172

IUPAC4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(OC(F)(F)I)c1
InChIInChI=1S/C8H5F2IN4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)
InChIKeyJWQHOKVEADPXRJ-UHFFFAOYSA-N
MW354.05 g/mol
LogP1.32
Rot. Bonds3

About 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one

4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one (PubChem CID 137132172) has the molecular formula C8H5F2IN4O2 and a molecular weight of 354.05 g/mol. Its IUPAC name is 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one
PubChem CID137132172
Molecular FormulaC8H5F2IN4O2
Molecular Weight354.05 g/mol
Exact Mass353.94
IUPAC Name4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(OC(F)(F)I)c1
InChIInChI=1S/C8H5F2IN4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)
InChIKeyJWQHOKVEADPXRJ-UHFFFAOYSA-N
XLogP1.32
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.05
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(trifluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
CID 136967601
4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
CID 136967600
4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
CID 137153115
4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one
CID 135513824
4-(3-fluoro-2-tritiophenyl)-1H-tetrazol-5-one
CID 136967579
3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
CID 158371511
2-[3-(trifluoromethoxy)phenyl]tetrazolidin-5-one
CID 87967895
1-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 68640570
4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
CID 112758289
4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 175954084
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-[3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 86567002
4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one
CID 136670083

Frequently Asked Questions

What is the IUPAC name of 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one (CID 137132172) is 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one is O=c1[nH]nnn1-c1cccc(OC(F)(F)I)c1.
What is the InChIKey of 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one?
The InChIKey is JWQHOKVEADPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2IN4O2/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16).
What are the key properties of 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one?
4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one has a molecular weight of 354.05 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[difluoro(iodo)methoxy]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137132172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).