1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

C20H15F5O — CID 22991314

IUPAC1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC/C(F)=C(\F)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15F5O/c1-2-3-18(21)19(22)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)26-20(23,24)25/h6-13H,2-3H2,1H3/b19-18+
InChIKeyCKASSHOQTIAEGJ-VHEBQXMUSA-N
MW366.33 g/mol
LogP6.39
Rot. Bonds4

About 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (PubChem CID 22991314) has the molecular formula C20H15F5O and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
PubChem CID22991314
Molecular FormulaC20H15F5O
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
SMILESCCC/C(F)=C(\F)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15F5O/c1-2-3-18(21)19(22)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)26-20(23,24)25/h6-13H,2-3H2,1H3/b19-18+
InChIKeyCKASSHOQTIAEGJ-VHEBQXMUSA-N
XLogP6.39
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 ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991455
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123528854
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
1-[(Z)-2-chloro-1,2-difluoroethenyl]-4-(trifluoromethoxy)benzene
CID 59133252
1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
CID 106226249
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene
CID 22991350
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The IUPAC name of 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene (CID 22991314) is 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The canonical SMILES for 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is CCC/C(F)=C(\F)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
The InChIKey is CKASSHOQTIAEGJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H15F5O/c1-2-3-18(21)19(22)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)26-20(23,24)25/h6-13H,2-3H2,1H3/b19-18+.
What are the key properties of 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene?
1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene has a molecular weight of 366.33 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene is sourced from PubChem (CID 22991314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).