1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene

C22H29F5O — CID 67588690

IUPAC1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
SMILESCC/C=C/CCCC1CCC(CCc2cc(F)c(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C22H29F5O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18-14-19(23)21(20(24)15-18)28-22(25,26)27/h3-4,14-17H,2,5-13H2,1H3/b4-3+
InChIKeyUUOCPNPFGUBLJF-ONEGZZNKSA-N
MW404.46 g/mol
LogP7.74
Rot. Bonds9

About 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene

1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene (PubChem CID 67588690) has the molecular formula C22H29F5O and a molecular weight of 404.46 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
PubChem CID67588690
Molecular FormulaC22H29F5O
Molecular Weight404.46 g/mol
Exact Mass404.21
IUPAC Name1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
SMILESCC/C=C/CCCC1CCC(CCc2cc(F)c(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C22H29F5O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18-14-19(23)21(20(24)15-18)28-22(25,26)27/h3-4,14-17H,2,5-13H2,1H3/b4-3+
InChIKeyUUOCPNPFGUBLJF-ONEGZZNKSA-N
XLogP7.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67589702
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
CID 54550243
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
5-ethyl-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 56617585
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene (CID 67588690) is 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene is CC/C=C/CCCC1CCC(CCc2cc(F)c(OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?
The InChIKey is UUOCPNPFGUBLJF-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H29F5O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18-14-19(23)21(20(24)15-18)28-22(25,26)27/h3-4,14-17H,2,5-13H2,1H3/b4-3+.
What are the key properties of 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene has a molecular weight of 404.46 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 67588690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).