5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile

C23H17F2N — CID 139817624

IUPAC5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
SMILESCCCCc1ccc(C#Cc2cccc3c(F)c(C#N)ccc23)c(F)c1
InChIInChI=1S/C23H17F2N/c1-2-3-5-16-8-9-18(22(24)14-16)11-10-17-6-4-7-21-20(17)13-12-19(15-26)23(21)25/h4,6-9,12-14H,2-3,5H2,1H3
InChIKeyZGVGKWLUHDFTMI-UHFFFAOYSA-N
MW345.39 g/mol
LogP5.73
Rot. Bonds3

About 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile

5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile (PubChem CID 139817624) has the molecular formula C23H17F2N and a molecular weight of 345.39 g/mol. Its IUPAC name is 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
PubChem CID139817624
Molecular FormulaC23H17F2N
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC Name5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
SMILESCCCCc1ccc(C#Cc2cccc3c(F)c(C#N)ccc23)c(F)c1
InChIInChI=1S/C23H17F2N/c1-2-3-5-16-8-9-18(22(24)14-16)11-10-17-6-4-7-21-20(17)13-12-19(15-26)23(21)25/h4,6-9,12-14H,2-3,5H2,1H3
InChIKeyZGVGKWLUHDFTMI-UHFFFAOYSA-N
XLogP5.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.73
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

5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817669
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817622
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
5-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817698
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
CID 123820395
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
The IUPAC name of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile (CID 139817624) is 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile is CCCCc1ccc(C#Cc2cccc3c(F)c(C#N)ccc23)c(F)c1.
What is the InChIKey of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
The InChIKey is ZGVGKWLUHDFTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N/c1-2-3-5-16-8-9-18(22(24)14-16)11-10-17-6-4-7-21-20(17)13-12-19(15-26)23(21)25/h4,6-9,12-14H,2-3,5H2,1H3.
What are the key properties of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile has a molecular weight of 345.39 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 139817624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).