1,3-dideuterio-5-fluorobenzene

C6H5F — CID 101398226

IUPAC1,3-dideuterio-5-fluorobenzene
SMILES[2H]c1cc([2H])cc(F)c1
InChIInChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H/i2D,3D
InChIKeyPYLWMHQQBFSUBP-PBNXXWCMSA-N
MW98.12 g/mol
LogP1.83
Rot. Bonds

About 1,3-dideuterio-5-fluorobenzene

1,3-dideuterio-5-fluorobenzene (PubChem CID 101398226) has the molecular formula C6H5F and a molecular weight of 98.12 g/mol. Its IUPAC name is 1,3-dideuterio-5-fluorobenzene.

Molecular Properties

Compound Name1,3-dideuterio-5-fluorobenzene
PubChem CID101398226
Molecular FormulaC6H5F
Molecular Weight98.12 g/mol
Exact Mass98.05
IUPAC Name1,3-dideuterio-5-fluorobenzene
SMILES[2H]c1cc([2H])cc(F)c1
InChIInChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H/i2D,3D
InChIKeyPYLWMHQQBFSUBP-PBNXXWCMSA-N
XLogP1.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.12
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
2-deuterio-1,3-difluorobenzene
CID 50998434
1,4-difluorobenzene bromide
CID 21301175
fluorobenzene fluoride
CID 139243602
1,4-difluorobenzene;trichloroalumane
CID 174965184
cobalt;fluorobenzene
CID 139244086
fluorobenzene;nickel
CID 175250202
1-(bromomethyl)-3,5-dideuterio-2-fluorobenzene
CID 155765719
1,2,4,5-tetradeuteriobenzene
CID 45052197
2-deuterio-4-fluoro-N,N-dimethylaniline
CID 146161763
magnesium;fluorobenzene;hydride;hydrobromide
CID 173034545
fluorobenzene;fluoroform
CID 158907062

Frequently Asked Questions

What is the IUPAC name of 1,3-dideuterio-5-fluorobenzene?
The IUPAC name of 1,3-dideuterio-5-fluorobenzene (CID 101398226) is 1,3-dideuterio-5-fluorobenzene.
What is the SMILES notation for 1,3-dideuterio-5-fluorobenzene?
The canonical SMILES for 1,3-dideuterio-5-fluorobenzene is [2H]c1cc([2H])cc(F)c1.
What is the InChIKey of 1,3-dideuterio-5-fluorobenzene?
The InChIKey is PYLWMHQQBFSUBP-PBNXXWCMSA-N. The full InChI is InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H/i2D,3D.
What are the key properties of 1,3-dideuterio-5-fluorobenzene?
1,3-dideuterio-5-fluorobenzene has a molecular weight of 98.12 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dideuterio-5-fluorobenzene is sourced from PubChem (CID 101398226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).