4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene

C17H18F6 — CID 54065273

IUPAC4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESFc1cc(C2CCC(C=CCC(F)F)CC2)ccc1C(F)(F)F
InChIInChI=1S/C17H18F6/c18-15-10-13(8-9-14(15)17(21,22)23)12-6-4-11(5-7-12)2-1-3-16(19)20/h1-2,8-12,16H,3-7H2
InChIKeyMCMKXVZJOZJIIB-UHFFFAOYSA-N
MW336.32 g/mol
LogP6.33
Rot. Bonds4

About 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene

4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 54065273) has the molecular formula C17H18F6 and a molecular weight of 336.32 g/mol. Its IUPAC name is 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID54065273
Molecular FormulaC17H18F6
Molecular Weight336.32 g/mol
Exact Mass336.13
IUPAC Name4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESFc1cc(C2CCC(C=CCC(F)F)CC2)ccc1C(F)(F)F
InChIInChI=1S/C17H18F6/c18-15-10-13(8-9-14(15)17(21,22)23)12-6-4-11(5-7-12)2-1-3-16(19)20/h1-2,8-12,16H,3-7H2
InChIKeyMCMKXVZJOZJIIB-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]-1,2-difluorobenzene
CID 19695568
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54047120
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 54386201
1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54352238
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288
4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 18657444
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (CID 54065273) is 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene is Fc1cc(C2CCC(C=CCC(F)F)CC2)ccc1C(F)(F)F.
What is the InChIKey of 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is MCMKXVZJOZJIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6/c18-15-10-13(8-9-14(15)17(21,22)23)12-6-4-11(5-7-12)2-1-3-16(19)20/h1-2,8-12,16H,3-7H2.
What are the key properties of 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 336.32 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 54065273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).