1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene

C22H29BrClF — CID 54333614

IUPAC1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
SMILESFc1cc(CCC2CCC(C3CCC(C=CCl)CC3)CC2)ccc1Br
InChIInChI=1S/C22H29BrClF/c23-21-12-7-18(15-22(21)25)2-1-16-3-8-19(9-4-16)20-10-5-17(6-11-20)13-14-24/h7,12-17,19-20H,1-6,8-11H2
InChIKeyTTWXMKSEEDYDLC-UHFFFAOYSA-N
MW427.83 g/mol
LogP7.89
Rot. Bonds5

About 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene

1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene (PubChem CID 54333614) has the molecular formula C22H29BrClF and a molecular weight of 427.83 g/mol. Its IUPAC name is 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
PubChem CID54333614
Molecular FormulaC22H29BrClF
Molecular Weight427.83 g/mol
Exact Mass426.11
IUPAC Name1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
SMILESFc1cc(CCC2CCC(C3CCC(C=CCl)CC3)CC2)ccc1Br
InChIInChI=1S/C22H29BrClF/c23-21-12-7-18(15-22(21)25)2-1-16-3-8-19(9-4-16)20-10-5-17(6-11-20)13-14-24/h7,12-17,19-20H,1-6,8-11H2
InChIKeyTTWXMKSEEDYDLC-UHFFFAOYSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.83
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-4-[2-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656533
1-chloro-4-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656204
5-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18656529
4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2-fluoro-1-(methoxymethyl)benzene
CID 18656509
5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
CID 54194116
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
1-[2-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]ethyl]-4-fluorobenzene
CID 18656555
1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19097896
1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene
CID 18656484
2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19695462
1-fluoro-4-[2-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]benzene
CID 19992676
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-(methoxymethyl)benzene
CID 18656507

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene (CID 54333614) is 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene is Fc1cc(CCC2CCC(C3CCC(C=CCl)CC3)CC2)ccc1Br.
What is the InChIKey of 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene?
The InChIKey is TTWXMKSEEDYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrClF/c23-21-12-7-18(15-22(21)25)2-1-16-3-8-19(9-4-16)20-10-5-17(6-11-20)13-14-24/h7,12-17,19-20H,1-6,8-11H2.
What are the key properties of 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene?
1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene has a molecular weight of 427.83 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene is sourced from PubChem (CID 54333614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).