1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene

C26H26ClF — CID 139807519

IUPAC1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
SMILESCCC#CC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C26H26ClF/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-13-23(14-12-22)15-16-24-17-18-25(27)19-26(24)28/h11-14,17-21H,2,5-10H2,1H3
InChIKeyMMAGWJAWOGMISN-UHFFFAOYSA-N
MW392.95 g/mol
LogP7.03
Rot. Bonds3

About 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene

1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene (PubChem CID 139807519) has the molecular formula C26H26ClF and a molecular weight of 392.95 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
PubChem CID139807519
Molecular FormulaC26H26ClF
Molecular Weight392.95 g/mol
Exact Mass392.17
IUPAC Name1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
SMILESCCC#CC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C26H26ClF/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-13-23(14-12-22)15-16-24-17-18-25(27)19-26(24)28/h11-14,17-21H,2,5-10H2,1H3
InChIKeyMMAGWJAWOGMISN-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.95
LogP ≤ 57.03
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

4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515
4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139807608
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689
4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
CID 139730157
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
4-[2-(4-ethenylcyclohexyl)ethyl]-2-fluoro-1-(2-phenylethynyl)benzene
CID 89022904
4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
CID 139807576
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139730199

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene (CID 139807519) is 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene is CCC#CC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene?
The InChIKey is MMAGWJAWOGMISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-11-13-23(14-12-22)15-16-24-17-18-25(27)19-26(24)28/h11-14,17-21H,2,5-10H2,1H3.
What are the key properties of 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene?
1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene has a molecular weight of 392.95 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 139807519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).