2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene

C23H32F4O — CID 54571608

IUPAC2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
SMILESCCCC=CCCCC1CCC(CCc2cc(F)c(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C23H32F4O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-20(24)22(21(25)16-19)28-23(26)27/h4-5,15-18,23H,2-3,6-14H2,1H3
InChIKeyZXRDIAXGTLNGSK-UHFFFAOYSA-N
MW400.50 g/mol
LogP7.83
Rot. Bonds11

About 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene

2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene (PubChem CID 54571608) has the molecular formula C23H32F4O and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
PubChem CID54571608
Molecular FormulaC23H32F4O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
SMILESCCCC=CCCCC1CCC(CCc2cc(F)c(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C23H32F4O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-20(24)22(21(25)16-19)28-23(26)27/h4-5,15-18,23H,2-3,6-14H2,1H3
InChIKeyZXRDIAXGTLNGSK-UHFFFAOYSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 57.83
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

2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
CID 54550243
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54007665
1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67588690
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-octan-4-ylcyclohexyl)ethyl]benzene
CID 162577162
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67589841
2-(difluoromethoxy)-1,3-difluoro-5-[4-[4-[(E)-oct-5-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589935
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
2-(difluoromethoxy)-1,3-difluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 18658510

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene?
The IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene (CID 54571608) is 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene?
The canonical SMILES for 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene is CCCC=CCCCC1CCC(CCc2cc(F)c(OC(F)F)c(F)c2)CC1.
What is the InChIKey of 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene?
The InChIKey is ZXRDIAXGTLNGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F4O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-20(24)22(21(25)16-19)28-23(26)27/h4-5,15-18,23H,2-3,6-14H2,1H3.
What are the key properties of 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene?
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene has a molecular weight of 400.50 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 54571608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).