6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol

C22H21F3O — CID 134473121

IUPAC6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol
SMILESC=CCCC1CCC(c2ccc3c(c2F)-c2c-3cc(O)c(F)c2F)CC1
InChIInChI=1S/C22H21F3O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15-16-11-17(26)21(24)22(25)19(16)18(15)20(14)23/h2,9-13,26H,1,3-8H2
InChIKeyHAWLZEVVQDWFKH-UHFFFAOYSA-N
MW358.40 g/mol
LogP6.70
Rot. Bonds4

About 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol

6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol (PubChem CID 134473121) has the molecular formula C22H21F3O and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol.

Molecular Properties

Compound Name6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol
PubChem CID134473121
Molecular FormulaC22H21F3O
Molecular Weight358.40 g/mol
Exact Mass358.15
IUPAC Name6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol
SMILESC=CCCC1CCC(c2ccc3c(c2F)-c2c-3cc(O)c(F)c2F)CC1
InChIInChI=1S/C22H21F3O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15-16-11-17(26)21(24)22(25)19(16)18(15)20(14)23/h2,9-13,26H,1,3-8H2
InChIKeyHAWLZEVVQDWFKH-UHFFFAOYSA-N
XLogP6.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethenylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol
CID 134473213
3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene
CID 134465180
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
6-but-3-enyl-2-(4-but-3-enylcyclohexyl)-1-fluoronaphthalene
CID 139863366
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 175686321
2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene
CID 139861557
3,4,5-trifluoro-6-[(4-propylcyclohexyl)methoxy]biphenylen-2-ol
CID 134473056
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
CID 134465173
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol?
The IUPAC name of 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol (CID 134473121) is 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol.
What is the SMILES notation for 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol?
The canonical SMILES for 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol is C=CCCC1CCC(c2ccc3c(c2F)-c2c-3cc(O)c(F)c2F)CC1.
What is the InChIKey of 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol?
The InChIKey is HAWLZEVVQDWFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15-16-11-17(26)21(24)22(25)19(16)18(15)20(14)23/h2,9-13,26H,1,3-8H2.
What are the key properties of 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol?
6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol has a molecular weight of 358.40 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol is sourced from PubChem (CID 134473121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).