5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene

C19H14F4 — CID 71402750

IUPAC5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
SMILESC=CCCc1cc(F)c(C#Cc2ccc(C(F)F)cc2)c(F)c1
InChIInChI=1S/C19H14F4/c1-2-3-4-14-11-17(20)16(18(21)12-14)10-7-13-5-8-15(9-6-13)19(22)23/h2,5-6,8-9,11-12,19H,1,3-4H2
InChIKeyDRLNVMIJIURGHR-UHFFFAOYSA-N
MW318.31 g/mol
LogP5.42
Rot. Bonds4

About 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene

5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 71402750) has the molecular formula C19H14F4 and a molecular weight of 318.31 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
PubChem CID71402750
Molecular FormulaC19H14F4
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Name5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
SMILESC=CCCc1cc(F)c(C#Cc2ccc(C(F)F)cc2)c(F)c1
InChIInChI=1S/C19H14F4/c1-2-3-4-14-11-17(20)16(18(21)12-14)10-7-13-5-8-15(9-6-13)19(22)23/h2,5-6,8-9,11-12,19H,1,3-4H2
InChIKeyDRLNVMIJIURGHR-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.31
LogP ≤ 55.42
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

5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
CID 58931960
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
CID 139857399
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
5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129036359
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine
CID 139857993
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene?
The IUPAC name of 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene (CID 71402750) is 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene?
The canonical SMILES for 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene is C=CCCc1cc(F)c(C#Cc2ccc(C(F)F)cc2)c(F)c1.
What is the InChIKey of 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene?
The InChIKey is DRLNVMIJIURGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4/c1-2-3-4-14-11-17(20)16(18(21)12-14)10-7-13-5-8-15(9-6-13)19(22)23/h2,5-6,8-9,11-12,19H,1,3-4H2.
What are the key properties of 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene?
5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 318.31 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 71402750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).