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

C20H15F5O — CID 139750882

IUPAC1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
SMILESC=CCCCc1ccc(C#Cc2cc(F)c(OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H15F5O/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(21)19(18(22)13-16)26-20(23,24)25/h2,6-9,12-13H,1,3-5H2
InChIKeyOVNRYDQCDYAXDR-UHFFFAOYSA-N
MW366.33 g/mol
LogP5.77
Rot. Bonds5

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

1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene (PubChem CID 139750882) has the molecular formula C20H15F5O and a molecular weight of 366.33 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
PubChem CID139750882
Molecular FormulaC20H15F5O
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
SMILESC=CCCCc1ccc(C#Cc2cc(F)c(OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H15F5O/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(21)19(18(22)13-16)26-20(23,24)25/h2,6-9,12-13H,1,3-5H2
InChIKeyOVNRYDQCDYAXDR-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 55.77
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

2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
CID 139750900
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
CID 139750895
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022
5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine
CID 129037496
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139850611
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
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
CID 139883297
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene (CID 139750882) is 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene is C=CCCCc1ccc(C#Cc2cc(F)c(OC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
The InChIKey is OVNRYDQCDYAXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(21)19(18(22)13-16)26-20(23,24)25/h2,6-9,12-13H,1,3-5H2.
What are the key properties of 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene has a molecular weight of 366.33 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 139750882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).