1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene

C19H15F3 — CID 139750868

IUPAC1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
SMILESC=CCCCc1ccc(C#Cc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H15F3/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(20)19(22)18(21)13-16/h2,6-9,12-13H,1,3-5H2
InChIKeyLCXJTQKRBSCLKX-UHFFFAOYSA-N
MW300.32 g/mol
LogP5.01
Rot. Bonds4

About 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene

1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene (PubChem CID 139750868) has the molecular formula C19H15F3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
PubChem CID139750868
Molecular FormulaC19H15F3
Molecular Weight300.32 g/mol
Exact Mass300.11
IUPAC Name1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
SMILESC=CCCCc1ccc(C#Cc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H15F3/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(20)19(22)18(21)13-16/h2,6-9,12-13H,1,3-5H2
InChIKeyLCXJTQKRBSCLKX-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022
1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
CID 139750882
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
CID 139750900
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
5-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036864
1-pent-4-enyl-4-(4-prop-1-ynylphenyl)benzene
CID 19781306
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene (CID 139750868) is 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene is C=CCCCc1ccc(C#Cc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
The InChIKey is LCXJTQKRBSCLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(20)19(22)18(21)13-16/h2,6-9,12-13H,1,3-5H2.
What are the key properties of 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene has a molecular weight of 300.32 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139750868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).