1-fluoro-3-(3-fluoroprop-1-ynyl)benzene

C9H6F2 — CID 91874936

IUPAC1-fluoro-3-(3-fluoroprop-1-ynyl)benzene
SMILESFCC#Cc1cccc(F)c1
InChIInChI=1S/C9H6F2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7H,6H2
InChIKeyWLTNEQAXKONBQX-UHFFFAOYSA-N
MW152.14 g/mol
LogP2.15
Rot. Bonds

About 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene

1-fluoro-3-(3-fluoroprop-1-ynyl)benzene (PubChem CID 91874936) has the molecular formula C9H6F2 and a molecular weight of 152.14 g/mol. Its IUPAC name is 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(3-fluoroprop-1-ynyl)benzene
PubChem CID91874936
Molecular FormulaC9H6F2
Molecular Weight152.14 g/mol
Exact Mass152.04
IUPAC Name1-fluoro-3-(3-fluoroprop-1-ynyl)benzene
SMILESFCC#Cc1cccc(F)c1
InChIInChI=1S/C9H6F2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7H,6H2
InChIKeyWLTNEQAXKONBQX-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.14
LogP ≤ 52.15
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

4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
3-[12-(3-fluorophenyl)dodec-11-ynylsulfanyl]propan-1-ol
CID 162744780
3-fluorobenzonitrile;hydrochloride
CID 140590350
(2R)-4-(3-fluorophenyl)but-3-yn-2-ol
CID 173336751
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
1-ethenyl-4-[2-(3-fluorophenyl)ethynyl]benzene
CID 89140040
ethane;3-fluorobenzonitrile
CID 143604554
(2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine
CID 90117566
2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile
CID 141385810
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120770572

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene?
The IUPAC name of 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene (CID 91874936) is 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene?
The canonical SMILES for 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene is FCC#Cc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene?
The InChIKey is WLTNEQAXKONBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7H,6H2.
What are the key properties of 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene?
1-fluoro-3-(3-fluoroprop-1-ynyl)benzene has a molecular weight of 152.14 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(3-fluoroprop-1-ynyl)benzene is sourced from PubChem (CID 91874936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).