2-chloro-1-ethynyl-4-fluorobenzene

C8H4ClF — CID 14747550

IUPAC2-chloro-1-ethynyl-4-fluorobenzene
SMILESC#Cc1ccc(F)cc1Cl
InChIInChI=1S/C8H4ClF/c1-2-6-3-4-7(10)5-8(6)9/h1,3-5H
InChIKeyCLQZYRBIKLGCQL-UHFFFAOYSA-N
MW154.57 g/mol
LogP2.46
Rot. Bonds

About 2-chloro-1-ethynyl-4-fluorobenzene

2-chloro-1-ethynyl-4-fluorobenzene (PubChem CID 14747550) has the molecular formula C8H4ClF and a molecular weight of 154.57 g/mol. Its IUPAC name is 2-chloro-1-ethynyl-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-ethynyl-4-fluorobenzene
PubChem CID14747550
Molecular FormulaC8H4ClF
Molecular Weight154.57 g/mol
Exact Mass154.00
IUPAC Name2-chloro-1-ethynyl-4-fluorobenzene
SMILESC#Cc1ccc(F)cc1Cl
InChIInChI=1S/C8H4ClF/c1-2-6-3-4-7(10)5-8(6)9/h1,3-5H
InChIKeyCLQZYRBIKLGCQL-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.57
LogP ≤ 52.46
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-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene
CID 132517082
1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene
CID 172653816
2-chloro-1-ethynyl-4-methylbenzene
CID 50998798
1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
CID 172653758
1-chloro-2-(2-chloro-5-ethynylphenyl)-4-fluorobenzene
CID 172653845
3-chloro-4-ethynyl-N-methylaniline;hydrochloride
CID 138985686
1-ethynyl-4-fluoro-2-(methoxymethyl)benzene
CID 143664546
5-chloro-2-ethynyl-4-fluoroaniline
CID 10997459
6-chloro-3-ethynyl-2-fluoropyridine
CID 74891500
(2-chloro-4-fluorophenyl) thiohypochlorite
CID 86633008
4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile
CID 134630053
ethane;1-ethenyl-2-ethynyl-4-fluorobenzene
CID 177230822

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethynyl-4-fluorobenzene?
The IUPAC name of 2-chloro-1-ethynyl-4-fluorobenzene (CID 14747550) is 2-chloro-1-ethynyl-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-ethynyl-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-ethynyl-4-fluorobenzene is C#Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-1-ethynyl-4-fluorobenzene?
The InChIKey is CLQZYRBIKLGCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF/c1-2-6-3-4-7(10)5-8(6)9/h1,3-5H.
What are the key properties of 2-chloro-1-ethynyl-4-fluorobenzene?
2-chloro-1-ethynyl-4-fluorobenzene has a molecular weight of 154.57 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethynyl-4-fluorobenzene is sourced from PubChem (CID 14747550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).