4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile

C27H22F3N — CID 139850984

IUPAC4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(C#N)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C27H22F3N/c1-2-17-3-6-19(7-4-17)21-11-12-23-22(15-21)10-9-20(27(23)30)8-5-18-13-25(28)24(16-31)26(29)14-18/h9-15,17,19H,2-4,6-7H2,1H3
InChIKeyWYTOUIZGMOJIOM-UHFFFAOYSA-N
MW417.47 g/mol
LogP7.21
Rot. Bonds2

About 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile

4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile (PubChem CID 139850984) has the molecular formula C27H22F3N and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
PubChem CID139850984
Molecular FormulaC27H22F3N
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(C#N)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C27H22F3N/c1-2-17-3-6-19(7-4-17)21-11-12-23-22(15-21)10-9-20(27(23)30)8-5-18-13-25(28)24(16-31)26(29)14-18/h9-15,17,19H,2-4,6-7H2,1H3
InChIKeyWYTOUIZGMOJIOM-UHFFFAOYSA-N
XLogP7.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 57.21
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

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851428
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
CID 139851320
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
2,6-difluoro-4-[2-[1-fluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139871120
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile (CID 139850984) is 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile is CCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(C#N)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile?
The InChIKey is WYTOUIZGMOJIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N/c1-2-17-3-6-19(7-4-17)21-11-12-23-22(15-21)10-9-20(27(23)30)8-5-18-13-25(28)24(16-31)26(29)14-18/h9-15,17,19H,2-4,6-7H2,1H3.
What are the key properties of 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile?
4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile has a molecular weight of 417.47 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139850984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).