1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene

C27H23F3 — CID 139857527

IUPAC1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C27H23F3/c1-2-3-18-4-8-20(9-5-18)22-12-11-21(26(29)17-22)10-6-19-7-14-24-23(16-19)13-15-25(28)27(24)30/h2,7,11-18,20H,1,3-5,8-9H2
InChIKeyAXICWHIJLYKTBM-UHFFFAOYSA-N
MW404.48 g/mol
LogP7.51
Rot. Bonds3

About 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene

1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene (PubChem CID 139857527) has the molecular formula C27H23F3 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
PubChem CID139857527
Molecular FormulaC27H23F3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C27H23F3/c1-2-3-18-4-8-20(9-5-18)22-12-11-21(26(29)17-22)10-6-19-7-14-24-23(16-19)13-15-25(28)27(24)30/h2,7,11-18,20H,1,3-5,8-9H2
InChIKeyAXICWHIJLYKTBM-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859357
1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139877377
1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene
CID 139850878
6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859598
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
CID 70386944
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340
2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene
CID 90049395
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859097

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene (CID 139857527) is 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene is C=CCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1.
What is the InChIKey of 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
The InChIKey is AXICWHIJLYKTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3/c1-2-3-18-4-8-20(9-5-18)22-12-11-21(26(29)17-22)10-6-19-7-14-24-23(16-19)13-15-25(28)27(24)30/h2,7,11-18,20H,1,3-5,8-9H2.
What are the key properties of 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene has a molecular weight of 404.48 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).