2-chloro-5-ethynyl-1,3-difluorobenzene

C8H3ClF2 — CID 139677428

IUPAC2-chloro-5-ethynyl-1,3-difluorobenzene
SMILESC#Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C8H3ClF2/c1-2-5-3-6(10)8(9)7(11)4-5/h1,3-4H
InChIKeyWAEFVVJPHTWNAT-UHFFFAOYSA-N
MW172.56 g/mol
LogP2.60
Rot. Bonds

About 2-chloro-5-ethynyl-1,3-difluorobenzene

2-chloro-5-ethynyl-1,3-difluorobenzene (PubChem CID 139677428) has the molecular formula C8H3ClF2 and a molecular weight of 172.56 g/mol. Its IUPAC name is 2-chloro-5-ethynyl-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-ethynyl-1,3-difluorobenzene
PubChem CID139677428
Molecular FormulaC8H3ClF2
Molecular Weight172.56 g/mol
Exact Mass171.99
IUPAC Name2-chloro-5-ethynyl-1,3-difluorobenzene
SMILESC#Cc1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C8H3ClF2/c1-2-5-3-6(10)8(9)7(11)4-5/h1,3-4H
InChIKeyWAEFVVJPHTWNAT-UHFFFAOYSA-N
XLogP2.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3,5-difluorobenzonitrile
CID 19612372
5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene
CID 151290666
1-ethynyl-3,5-difluorobenzene;hydrobromide
CID 175321669
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
bis(4-chloro-3,5-difluorophenyl)iodanium
CID 87391878
2-chloro-1,3,5-trifluorobenzene;tetrafluoro-λ4-sulfane
CID 162247264
5-ethynyl-3-fluoropyridin-2-amine
CID 74892202
5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
CID 54027024
4-ethynyl-2-fluoro-N-methylaniline
CID 55300171
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one
CID 178067212
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethynyl-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-ethynyl-1,3-difluorobenzene (CID 139677428) is 2-chloro-5-ethynyl-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-ethynyl-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-ethynyl-1,3-difluorobenzene is C#Cc1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 2-chloro-5-ethynyl-1,3-difluorobenzene?
The InChIKey is WAEFVVJPHTWNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2/c1-2-5-3-6(10)8(9)7(11)4-5/h1,3-4H.
What are the key properties of 2-chloro-5-ethynyl-1,3-difluorobenzene?
2-chloro-5-ethynyl-1,3-difluorobenzene has a molecular weight of 172.56 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethynyl-1,3-difluorobenzene is sourced from PubChem (CID 139677428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).