4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene

C22H22ClF — CID 139807515

IUPAC4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
SMILESFc1cc(Cl)ccc1C#Cc1ccc(CCC2CCCCC2)cc1
InChIInChI=1S/C22H22ClF/c23-21-15-14-20(22(24)16-21)13-12-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h8-11,14-17H,1-7H2
InChIKeyXUOIUFFLXWJGHE-UHFFFAOYSA-N
MW340.87 g/mol
LogP6.39
Rot. Bonds3

About 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene

4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene (PubChem CID 139807515) has the molecular formula C22H22ClF and a molecular weight of 340.87 g/mol. Its IUPAC name is 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
PubChem CID139807515
Molecular FormulaC22H22ClF
Molecular Weight340.87 g/mol
Exact Mass340.14
IUPAC Name4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
SMILESFc1cc(Cl)ccc1C#Cc1ccc(CCC2CCCCC2)cc1
InChIInChI=1S/C22H22ClF/c23-21-15-14-20(22(24)16-21)13-12-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h8-11,14-17H,1-7H2
InChIKeyXUOIUFFLXWJGHE-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.87
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene (CID 139807515) is 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene is Fc1cc(Cl)ccc1C#Cc1ccc(CCC2CCCCC2)cc1.
What is the InChIKey of 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene?
The InChIKey is XUOIUFFLXWJGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF/c23-21-15-14-20(22(24)16-21)13-12-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h8-11,14-17H,1-7H2.
What are the key properties of 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene?
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene has a molecular weight of 340.87 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene is sourced from PubChem (CID 139807515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).