5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene

C17H18F6O — CID 54386201

IUPAC5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
SMILESFc1cc(C2CCC(C=CCC(F)F)CC2)cc(F)c1OC(F)F
InChIInChI=1S/C17H18F6O/c18-13-8-12(9-14(19)16(13)24-17(22)23)11-6-4-10(5-7-11)2-1-3-15(20)21/h1-2,8-11,15,17H,3-7H2
InChIKeyVDKPCQKTNVGVPL-UHFFFAOYSA-N
MW352.32 g/mol
LogP6.05
Rot. Bonds6

About 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene

5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene (PubChem CID 54386201) has the molecular formula C17H18F6O and a molecular weight of 352.32 g/mol. Its IUPAC name is 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
PubChem CID54386201
Molecular FormulaC17H18F6O
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
SMILESFc1cc(C2CCC(C=CCC(F)F)CC2)cc(F)c1OC(F)F
InChIInChI=1S/C17H18F6O/c18-13-8-12(9-14(19)16(13)24-17(22)23)11-6-4-10(5-7-11)2-1-3-15(20)21/h1-2,8-11,15,17H,3-7H2
InChIKeyVDKPCQKTNVGVPL-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54047120
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]-1,2-difluorobenzene
CID 19695568
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
2-(difluoromethoxy)-1,3-difluoro-5-(4-fluorocyclohexyl)benzene
CID 18344234
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]benzene
CID 54438309
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-pent-4-enylcyclohexyl)benzene
CID 18658510
1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54352238
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54522431
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
The IUPAC name of 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene (CID 54386201) is 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene is Fc1cc(C2CCC(C=CCC(F)F)CC2)cc(F)c1OC(F)F.
What is the InChIKey of 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
The InChIKey is VDKPCQKTNVGVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O/c18-13-8-12(9-14(19)16(13)24-17(22)23)11-6-4-10(5-7-11)2-1-3-15(20)21/h1-2,8-11,15,17H,3-7H2.
What are the key properties of 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene?
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene has a molecular weight of 352.32 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene is sourced from PubChem (CID 54386201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).