3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile

C18H6F5NO — CID 176750994

IUPAC3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
SMILESN#CC#Cc1cc(F)c(C#Cc2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C18H6F5NO/c19-16-10-13(2-1-9-24)11-17(20)15(16)8-5-12-3-6-14(7-4-12)25-18(21,22)23/h3-4,6-7,10-11H
InChIKeyBDZNRXXUDBUACJ-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.14
Rot. Bonds1

About 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile

3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile (PubChem CID 176750994) has the molecular formula C18H6F5NO and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
PubChem CID176750994
Molecular FormulaC18H6F5NO
Molecular Weight347.24 g/mol
Exact Mass347.04
IUPAC Name3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile
SMILESN#CC#Cc1cc(F)c(C#Cc2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C18H6F5NO/c19-16-10-13(2-1-9-24)11-17(20)15(16)8-5-12-3-6-14(7-4-12)25-18(21,22)23/h3-4,6-7,10-11H
InChIKeyBDZNRXXUDBUACJ-UHFFFAOYSA-N
XLogP4.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
[4-[2-[3-ethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 155260835
5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 139708902
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
CID 59698412
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
4-[(E)-1,2-difluoropent-1-enyl]-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991455
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991314
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile?
The IUPAC name of 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile (CID 176750994) is 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile is N#CC#Cc1cc(F)c(C#Cc2ccc(OC(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile?
The InChIKey is BDZNRXXUDBUACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F5NO/c19-16-10-13(2-1-9-24)11-17(20)15(16)8-5-12-3-6-14(7-4-12)25-18(21,22)23/h3-4,6-7,10-11H.
What are the key properties of 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile?
3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile has a molecular weight of 347.24 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]prop-2-ynenitrile is sourced from PubChem (CID 176750994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).