6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene

C26H25F3 — CID 139847295

IUPAC6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene
SMILESC=CCCc1ccc(C2CCC(c3ccc4c(F)c(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C26H25F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-14-23-22(15-21)16-24(27)26(29)25(23)28/h2,5-8,13-16,19-20H,1,3-4,9-12H2
InChIKeyYEMQCALKGYCWGQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP7.82
Rot. Bonds5

About 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene

6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene (PubChem CID 139847295) has the molecular formula C26H25F3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene
PubChem CID139847295
Molecular FormulaC26H25F3
Molecular Weight394.48 g/mol
Exact Mass394.19
IUPAC Name6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene
SMILESC=CCCc1ccc(C2CCC(c3ccc4c(F)c(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C26H25F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-14-23-22(15-21)16-24(27)26(29)25(23)28/h2,5-8,13-16,19-20H,1,3-4,9-12H2
InChIKeyYEMQCALKGYCWGQ-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene
CID 139846546
2-[2-(4-but-3-enylphenyl)ethynyl]-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139876914
2-but-3-enyl-6-(4-ethenylcyclohexyl)-1-fluoronaphthalene
CID 139862169
6-[4-(2,6-difluoro-4-propylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene
CID 139846563
3-but-3-enyl-7-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139863503
6-(4-butylcyclohexyl)-1,2,3-trifluoronaphthalene
CID 58840081
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139861848
2-but-3-enyl-6-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoronaphthalene
CID 139862071
1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 161061804
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740
1,2-difluoro-6-[4-(4-hexylphenyl)cyclohexyl]naphthalene
CID 139846714

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene (CID 139847295) is 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene is C=CCCc1ccc(C2CCC(c3ccc4c(F)c(F)c(F)cc4c3)CC2)cc1.
What is the InChIKey of 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene?
The InChIKey is YEMQCALKGYCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-14-23-22(15-21)16-24(27)26(29)25(23)28/h2,5-8,13-16,19-20H,1,3-4,9-12H2.
What are the key properties of 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene?
6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene has a molecular weight of 394.48 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-but-3-enylphenyl)cyclohexyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139847295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).