3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile

C21H15F2N — CID 175386316

IUPAC3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
SMILESCCCCc1ccc(C#Cc2ccc(C#CC#N)c(F)c2)c(F)c1
InChIInChI=1S/C21H15F2N/c1-2-3-5-16-7-11-19(21(23)14-16)12-9-17-8-10-18(6-4-13-24)20(22)15-17/h7-8,10-11,14-15H,2-3,5H2,1H3
InChIKeySHFGTPUOUFMGHB-UHFFFAOYSA-N
MW319.35 g/mol
LogP4.58
Rot. Bonds3

About 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile

3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile (PubChem CID 175386316) has the molecular formula C21H15F2N and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
PubChem CID175386316
Molecular FormulaC21H15F2N
Molecular Weight319.35 g/mol
Exact Mass319.12
IUPAC Name3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
SMILESCCCCc1ccc(C#Cc2ccc(C#CC#N)c(F)c2)c(F)c1
InChIInChI=1S/C21H15F2N/c1-2-3-5-16-7-11-19(21(23)14-16)12-9-17-8-10-18(6-4-13-24)20(22)15-17/h7-8,10-11,14-15H,2-3,5H2,1H3
InChIKeySHFGTPUOUFMGHB-UHFFFAOYSA-N
XLogP4.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.58
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

1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile?
The IUPAC name of 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile (CID 175386316) is 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile is CCCCc1ccc(C#Cc2ccc(C#CC#N)c(F)c2)c(F)c1.
What is the InChIKey of 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile?
The InChIKey is SHFGTPUOUFMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N/c1-2-3-5-16-7-11-19(21(23)14-16)12-9-17-8-10-18(6-4-13-24)20(22)15-17/h7-8,10-11,14-15H,2-3,5H2,1H3.
What are the key properties of 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile?
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile has a molecular weight of 319.35 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile is sourced from PubChem (CID 175386316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).