4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene

C28H34ClF — CID 139807569

IUPAC4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCCCCC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C28H34ClF/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)17-18-26-19-20-27(29)21-28(26)30/h13-16,19-23H,2-12H2,1H3
InChIKeyLOLRSDUFEHJMKP-UHFFFAOYSA-N
MW425.03 g/mol
LogP8.59
Rot. Bonds8

About 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene

4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene (PubChem CID 139807569) has the molecular formula C28H34ClF and a molecular weight of 425.03 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
PubChem CID139807569
Molecular FormulaC28H34ClF
Molecular Weight425.03 g/mol
Exact Mass424.23
IUPAC Name4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCCCCC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C28H34ClF/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)17-18-26-19-20-27(29)21-28(26)30/h13-16,19-23H,2-12H2,1H3
InChIKeyLOLRSDUFEHJMKP-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.03
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139807608
1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139807519
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene (CID 139807569) is 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene is CCCCCCC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The InChIKey is LOLRSDUFEHJMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)17-18-26-19-20-27(29)21-28(26)30/h13-16,19-23H,2-12H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene has a molecular weight of 425.03 g/mol, XLogP of 8.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139807569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).