ethynylbenzene fluoride

C8H6F- — CID 139243604

IUPACethynylbenzene fluoride
SMILESC#Cc1ccccc1.[F-]
InChIInChI=1S/C8H6.FH/c1-2-8-6-4-3-5-7-8;/h1,3-7H;1H/p-1
InChIKeyZDSSZBYPBFBKTN-UHFFFAOYSA-M
MW121.13 g/mol
LogP-1.33
Rot. Bonds

About ethynylbenzene fluoride

ethynylbenzene fluoride (PubChem CID 139243604) has the molecular formula C8H6F- and a molecular weight of 121.13 g/mol. Its IUPAC name is ethynylbenzene fluoride.

Molecular Properties

Compound Nameethynylbenzene fluoride
PubChem CID139243604
Molecular FormulaC8H6F-
Molecular Weight121.13 g/mol
Exact Mass121.05
IUPAC Nameethynylbenzene fluoride
SMILESC#Cc1ccccc1.[F-]
InChIInChI=1S/C8H6.FH/c1-2-8-6-4-3-5-7-8;/h1,3-7H;1H/p-1
InChIKeyZDSSZBYPBFBKTN-UHFFFAOYSA-M
XLogP-1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.13
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1,2-13C2)ethynylbenzene
CID 71309164
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene;stibane
CID 175292724
ethynylbenzene;molecular nitrogen
CID 174932310
ethynylbenzene;platinum;bis(triphenylphosphanium)
CID 171040973
acetaldehyde;ethynylbenzene
CID 159057248
(4-ethynylphenyl)-phenyldiazene
CID 54055735
ethynylbenzene;nitromethane
CID 161408391
ethynylbenzene;propanal
CID 157087629
1-ethynyl-4-(2-phenylethenyl)benzene
CID 71360336
CID 143970071
CID 143970071
1-bromo-4-methoxybenzene;ethynylbenzene
CID 158646754

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene fluoride?
The IUPAC name of ethynylbenzene fluoride (CID 139243604) is ethynylbenzene fluoride.
What is the SMILES notation for ethynylbenzene fluoride?
The canonical SMILES for ethynylbenzene fluoride is C#Cc1ccccc1.[F-].
What is the InChIKey of ethynylbenzene fluoride?
The InChIKey is ZDSSZBYPBFBKTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6.FH/c1-2-8-6-4-3-5-7-8;/h1,3-7H;1H/p-1.
What are the key properties of ethynylbenzene fluoride?
ethynylbenzene fluoride has a molecular weight of 121.13 g/mol, XLogP of -1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene fluoride is sourced from PubChem (CID 139243604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).