4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene

C18H26BrF — CID 22913892

IUPAC4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene
SMILESCCc1ccc(CCCCC2CCC(Br)CC2)cc1F
InChIInChI=1S/C18H26BrF/c1-2-16-10-7-15(13-18(16)20)6-4-3-5-14-8-11-17(19)12-9-14/h7,10,13-14,17H,2-6,8-9,11-12H2,1H3
InChIKeyCDMDUYXHXYOOHV-UHFFFAOYSA-N
MW341.31 g/mol
LogP6.05
Rot. Bonds6

About 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene

4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene (PubChem CID 22913892) has the molecular formula C18H26BrF and a molecular weight of 341.31 g/mol. Its IUPAC name is 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene
PubChem CID22913892
Molecular FormulaC18H26BrF
Molecular Weight341.31 g/mol
Exact Mass340.12
IUPAC Name4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene
SMILESCCc1ccc(CCCCC2CCC(Br)CC2)cc1F
InChIInChI=1S/C18H26BrF/c1-2-16-10-7-15(13-18(16)20)6-4-3-5-14-8-11-17(19)12-9-14/h7,10,13-14,17H,2-6,8-9,11-12H2,1H3
InChIKeyCDMDUYXHXYOOHV-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2-difluoro-2-[4-(4-fluorobutyl)cyclohexyl]ethyl]-1-ethyl-2-fluorobenzene
CID 18344291
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
4-bromo-1-[4-(3-fluoro-4-propylphenyl)butyl]silinane
CID 137327923
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
1-[2-(4-ethylcyclohexyl)ethyl]-2-fluoro-4-[2-(4-propylphenyl)ethyl]benzene
CID 172817862
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
CID 20654014
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene?
The IUPAC name of 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene (CID 22913892) is 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene.
What is the SMILES notation for 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene?
The canonical SMILES for 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene is CCc1ccc(CCCCC2CCC(Br)CC2)cc1F.
What is the InChIKey of 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene?
The InChIKey is CDMDUYXHXYOOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrF/c1-2-16-10-7-15(13-18(16)20)6-4-3-5-14-8-11-17(19)12-9-14/h7,10,13-14,17H,2-6,8-9,11-12H2,1H3.
What are the key properties of 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene?
4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene has a molecular weight of 341.31 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromocyclohexyl)butyl]-1-ethyl-2-fluorobenzene is sourced from PubChem (CID 22913892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).