1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene

C18H14ClF — CID 139730121

IUPAC1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H14ClF/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19)13-18(16)20/h2,5-8,11-13H,1,3-4H2
InChIKeyAMJNFUGNRUAPFM-UHFFFAOYSA-N
MW284.76 g/mol
LogP5.00
Rot. Bonds3

About 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene

1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene (PubChem CID 139730121) has the molecular formula C18H14ClF and a molecular weight of 284.76 g/mol. Its IUPAC name is 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
PubChem CID139730121
Molecular FormulaC18H14ClF
Molecular Weight284.76 g/mol
Exact Mass284.08
IUPAC Name1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H14ClF/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19)13-18(16)20/h2,5-8,11-13H,1,3-4H2
InChIKeyAMJNFUGNRUAPFM-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
CID 139730157
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
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
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene (CID 139730121) is 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene is C=CCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene?
The InChIKey is AMJNFUGNRUAPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19)13-18(16)20/h2,5-8,11-13H,1,3-4H2.
What are the key properties of 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene?
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene has a molecular weight of 284.76 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 139730121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).