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

C20H15F5O — CID 139750895

IUPAC1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
SMILESC/C=C/CCc1ccc(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/h2-3,6-9,12-13H,4-5H2,1H3/b3-2+
InChIKeyOPHKONHLLWRRRQ-NSCUHMNNSA-N
MW366.33 g/mol
LogP5.77
Rot. Bonds4

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

1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene (PubChem CID 139750895) has the molecular formula C20H15F5O and a molecular weight of 366.33 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
PubChem CID139750895
Molecular FormulaC20H15F5O
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
SMILESC/C=C/CCc1ccc(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/h2-3,6-9,12-13H,4-5H2,1H3/b3-2+
InChIKeyOPHKONHLLWRRRQ-NSCUHMNNSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139850611
2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
CID 139750903
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
CID 139851474
1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
CID 139750882
N-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine
CID 139780598
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139850681
1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene
CID 144975618
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]naphthalene
CID 139870822
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139799028
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene (CID 139750895) is 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene is C/C=C/CCc1ccc(C#Cc2cc(F)c(OC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
The InChIKey is OPHKONHLLWRRRQ-NSCUHMNNSA-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/h2-3,6-9,12-13H,4-5H2,1H3/b3-2+.
What are the key properties of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene has a molecular weight of 366.33 g/mol, XLogP of 5.77, 4 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-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 139750895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).