1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene

C26H18F6 — CID 144975618

IUPAC1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene
SMILESC/C=C/CCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H18F6/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-21(22(27)14-19)20-15-23(28)25(24(29)16-20)26(30,31)32/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+
InChIKeyDYCWTWMIUOCMNH-NSCUHMNNSA-N
MW444.42 g/mol
LogP7.70
Rot. Bonds4

About 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene

1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene (PubChem CID 144975618) has the molecular formula C26H18F6 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene
PubChem CID144975618
Molecular FormulaC26H18F6
Molecular Weight444.42 g/mol
Exact Mass444.13
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene
SMILESC/C=C/CCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H18F6/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-21(22(27)14-19)20-15-23(28)25(24(29)16-20)26(30,31)32/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+
InChIKeyDYCWTWMIUOCMNH-NSCUHMNNSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 57.70
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

1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139799028
1,3-difluoro-5-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-(trifluoromethyl)benzene
CID 88998789
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 129036819
2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
CID 139750903
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
CID 139750895
1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247240
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
1-(4-ethylphenyl)-2-fluoro-4-(4-pent-3-enylphenyl)benzene
CID 76678385
1,3,8-trifluoro-6-[4-[(E)-pent-3-enyl]phenyl]-2-(trifluoromethyl)naphthalene
CID 139856237
4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
CID 129130534

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene (CID 144975618) is 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene is C/C=C/CCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is DYCWTWMIUOCMNH-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H18F6/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-13-21(22(27)14-19)20-15-23(28)25(24(29)16-20)26(30,31)32/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 444.42 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 144975618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).