2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene

C20H16F4O — CID 139750900

IUPAC2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
SMILESC=CCCCc1ccc(C#Cc2ccc(OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H16F4O/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-19(18(21)14-17)25-20(22,23)24/h2,6-9,12-14H,1,3-5H2
InChIKeyUPFHGSCGSQCLTR-UHFFFAOYSA-N
MW348.34 g/mol
LogP5.63
Rot. Bonds5

About 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene (PubChem CID 139750900) has the molecular formula C20H16F4O and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
PubChem CID139750900
Molecular FormulaC20H16F4O
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
SMILESC=CCCCc1ccc(C#Cc2ccc(OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H16F4O/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-19(18(21)14-17)25-20(22,23)24/h2,6-9,12-14H,1,3-5H2
InChIKeyUPFHGSCGSQCLTR-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.34
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
CID 139750882
2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
CID 139750903
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851065
1,4-bis[2-(4-prop-2-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
CID 59872018
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139850681
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene (CID 139750900) is 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene is C=CCCCc1ccc(C#Cc2ccc(OC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene?
The InChIKey is UPFHGSCGSQCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4O/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-19(18(21)14-17)25-20(22,23)24/h2,6-9,12-14H,1,3-5H2.
What are the key properties of 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene has a molecular weight of 348.34 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 139750900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).