1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene

C16H8F2 — CID 132517082

IUPAC1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene
SMILESC#Cc1ccc(F)cc1-c1cc(F)ccc1C#C
InChIInChI=1S/C16H8F2/c1-3-11-5-7-13(17)9-15(11)16-10-14(18)8-6-12(16)4-2/h1-2,5-10H
InChIKeyDJTWUYWSIZTPMK-UHFFFAOYSA-N
MW238.24 g/mol
LogP3.59
Rot. Bonds1

About 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene

1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene (PubChem CID 132517082) has the molecular formula C16H8F2 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene
PubChem CID132517082
Molecular FormulaC16H8F2
Molecular Weight238.24 g/mol
Exact Mass238.06
IUPAC Name1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene
SMILESC#Cc1ccc(F)cc1-c1cc(F)ccc1C#C
InChIInChI=1S/C16H8F2/c1-3-11-5-7-13(17)9-15(11)16-10-14(18)8-6-12(16)4-2/h1-2,5-10H
InChIKeyDJTWUYWSIZTPMK-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 53.59
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-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
CID 172653758
2-chloro-1-ethynyl-4-fluorobenzene
CID 14747550
1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene
CID 172653816
1-ethynyl-4-fluoro-2-(methoxymethyl)benzene
CID 143664546
2-(2,4-difluorophenyl)-4-fluorobenzonitrile
CID 172989811
1-chloro-2-(2-chloro-5-ethynylphenyl)-4-fluorobenzene
CID 172653845
ethane;1-ethenyl-2-ethynyl-4-fluorobenzene
CID 177230822
1-(2-ethynyl-4-fluorophenyl)-N-methylmethanamine
CID 130535155
1,5-diethynyl-2,4-difluorobenzene
CID 90221145
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
CID 169408159
4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile
CID 134630053

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene?
The IUPAC name of 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene (CID 132517082) is 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene.
What is the SMILES notation for 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene?
The canonical SMILES for 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene is C#Cc1ccc(F)cc1-c1cc(F)ccc1C#C.
What is the InChIKey of 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene?
The InChIKey is DJTWUYWSIZTPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2/c1-3-11-5-7-13(17)9-15(11)16-10-14(18)8-6-12(16)4-2/h1-2,5-10H.
What are the key properties of 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene?
1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene has a molecular weight of 238.24 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene is sourced from PubChem (CID 132517082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).