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

C28H27F — CID 139877377

IUPAC1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)CC1
InChIInChI=1S/C28H27F/c1-3-4-21-6-11-23(12-7-21)24-13-8-22(9-14-24)10-15-25-16-17-26-19-20(2)5-18-27(26)28(25)29/h3,5,8-9,13-14,16-19,21,23H,1,4,6-7,11-12H2,2H3
InChIKeyAZTPUIXEKLDVSH-UHFFFAOYSA-N
MW382.52 g/mol
LogP7.54
Rot. Bonds3

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

1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene (PubChem CID 139877377) has the molecular formula C28H27F and a molecular weight of 382.52 g/mol. Its IUPAC name is 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
PubChem CID139877377
Molecular FormulaC28H27F
Molecular Weight382.52 g/mol
Exact Mass382.21
IUPAC Name1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)CC1
InChIInChI=1S/C28H27F/c1-3-4-21-6-11-23(12-7-21)24-13-8-22(9-14-24)10-15-25-16-17-26-19-20(2)5-18-27(26)28(25)29/h3,5,8-9,13-14,16-19,21,23H,1,4,6-7,11-12H2,2H3
InChIKeyAZTPUIXEKLDVSH-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 57.54
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-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139857527
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139877207
1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
CID 70386944
2-[2-(4-but-3-enylphenyl)ethynyl]-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139876914
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139876573
1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139877147
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene (CID 139877377) is 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene is C=CCC1CCC(c2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)CC1.
What is the InChIKey of 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
The InChIKey is AZTPUIXEKLDVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F/c1-3-4-21-6-11-23(12-7-21)24-13-8-22(9-14-24)10-15-25-16-17-26-19-20(2)5-18-27(26)28(25)29/h3,5,8-9,13-14,16-19,21,23H,1,4,6-7,11-12H2,2H3.
What are the key properties of 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene?
1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene has a molecular weight of 382.52 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139877377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).