6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene

C26H21F5 — CID 139846733

IUPAC6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCc1ccc(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C26H21F5/c1-2-15-7-10-20(21(27)12-15)18-8-5-16(6-9-18)3-4-17-11-19-14-23(29)25(30)26(31)24(19)22(28)13-17/h7,10-14,16,18H,2,5-6,8-9H2,1H3
InChIKeyCAGAIVDMPHBCBR-UHFFFAOYSA-N
MW428.44 g/mol
LogP7.42
Rot. Bonds2

About 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene

6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 139846733) has the molecular formula C26H21F5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
PubChem CID139846733
Molecular FormulaC26H21F5
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCc1ccc(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C26H21F5/c1-2-15-7-10-20(21(27)12-15)18-8-5-16(6-9-18)3-4-17-11-19-14-23(29)25(30)26(31)24(19)22(28)13-17/h7,10-14,16,18H,2,5-6,8-9H2,1H3
InChIKeyCAGAIVDMPHBCBR-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847298
6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847124
1-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 58140691
4-(4-ethyl-2-fluorophenyl)oxane
CID 149055517
1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846766
4-[2-[4-[4-(ethoxymethyl)-2-fluorophenyl]cyclohexyl]ethynyl]-2,3-difluorophenol
CID 70820076
1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene
CID 146616776
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
1-ethyl-4-[4-[2-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]ethynyl]phenyl]benzene
CID 161210191
(4-cyclopropyl-3-fluorophenyl)methanol;ethane
CID 144930453
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846928

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (CID 139846733) is 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is CCc1ccc(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)c(F)c1.
What is the InChIKey of 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is CAGAIVDMPHBCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5/c1-2-15-7-10-20(21(27)12-15)18-8-5-16(6-9-18)3-4-17-11-19-14-23(29)25(30)26(31)24(19)22(28)13-17/h7,10-14,16,18H,2,5-6,8-9H2,1H3.
What are the key properties of 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 428.44 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 139846733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).