2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene

C20H16F4O — CID 139750903

IUPAC2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
SMILESC/C=C/CCc1ccc(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/h2-3,6-9,12-14H,4-5H2,1H3/b3-2+
InChIKeyADJZPWNXCUCBRV-NSCUHMNNSA-N
MW348.34 g/mol
LogP5.63
Rot. Bonds4

About 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene (PubChem CID 139750903) has the molecular formula C20H16F4O and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
PubChem CID139750903
Molecular FormulaC20H16F4O
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
SMILESC/C=C/CCc1ccc(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/h2-3,6-9,12-14H,4-5H2,1H3/b3-2+
InChIKeyADJZPWNXCUCBRV-NSCUHMNNSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
CID 139750895
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139850681
2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
CID 139750900
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139850611
1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene
CID 144975618
1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139799028
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
CID 139851474
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene (CID 139750903) is 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene is C/C=C/CCc1ccc(C#Cc2ccc(OC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene?
The InChIKey is ADJZPWNXCUCBRV-NSCUHMNNSA-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/h2-3,6-9,12-14H,4-5H2,1H3/b3-2+.
What are the key properties of 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene has a molecular weight of 348.34 g/mol, XLogP of 5.63, 4 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-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 139750903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).