2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile

C26H22F3N — CID 139850994

IUPAC2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3cc(F)c(C#N)c(F)c3)ccc2c1
InChIInChI=1S/C26H22F3N/c1-2-3-4-5-6-7-18-9-13-22-21(14-18)12-11-20(26(22)29)10-8-19-15-24(27)23(17-30)25(28)16-19/h9,11-16H,2-7H2,1H3
InChIKeyFCYSANFPRUPUTN-UHFFFAOYSA-N
MW405.46 g/mol
LogP7.04
Rot. Bonds6

About 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile

2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile (PubChem CID 139850994) has the molecular formula C26H22F3N and a molecular weight of 405.46 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
PubChem CID139850994
Molecular FormulaC26H22F3N
Molecular Weight405.46 g/mol
Exact Mass405.17
IUPAC Name2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3cc(F)c(C#N)c(F)c3)ccc2c1
InChIInChI=1S/C26H22F3N/c1-2-3-4-5-6-7-18-9-13-22-21(14-18)12-11-20(26(22)29)10-8-19-15-24(27)23(17-30)25(28)16-19/h9,11-16H,2-7H2,1H3
InChIKeyFCYSANFPRUPUTN-UHFFFAOYSA-N
XLogP7.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
CID 139851320
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851608
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
CID 139851602
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
CID 139851437
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile (CID 139850994) is 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile is CCCCCCCc1ccc2c(F)c(C#Cc3cc(F)c(C#N)c(F)c3)ccc2c1.
What is the InChIKey of 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile?
The InChIKey is FCYSANFPRUPUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N/c1-2-3-4-5-6-7-18-9-13-22-21(14-18)12-11-20(26(22)29)10-8-19-15-24(27)23(17-30)25(28)16-19/h9,11-16H,2-7H2,1H3.
What are the key properties of 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile?
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile has a molecular weight of 405.46 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile is sourced from PubChem (CID 139850994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).