1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene

C22H28Cl2F2 — CID 18656484

IUPAC1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene
SMILESFc1c(Cl)ccc(CCC2CCC(C3CCC(/C=C/Cl)CC3)CC2)c1F
InChIInChI=1S/C22H28Cl2F2/c23-14-13-16-3-8-18(9-4-16)17-6-1-15(2-7-17)5-10-19-11-12-20(24)22(26)21(19)25/h11-18H,1-10H2/b14-13+
InChIKeyOPHQLEISSFGMHP-BUHFOSPRSA-N
MW401.37 g/mol
LogP7.92
Rot. Bonds5

About 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene

1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene (PubChem CID 18656484) has the molecular formula C22H28Cl2F2 and a molecular weight of 401.37 g/mol. Its IUPAC name is 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene
PubChem CID18656484
Molecular FormulaC22H28Cl2F2
Molecular Weight401.37 g/mol
Exact Mass400.15
IUPAC Name1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene
SMILESFc1c(Cl)ccc(CCC2CCC(C3CCC(/C=C/Cl)CC3)CC2)c1F
InChIInChI=1S/C22H28Cl2F2/c23-14-13-16-3-8-18(9-4-16)17-6-1-15(2-7-17)5-10-19-11-12-20(24)22(26)21(19)25/h11-18H,1-10H2/b14-13+
InChIKeyOPHQLEISSFGMHP-BUHFOSPRSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-(methoxymethyl)benzene
CID 18656507
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene
CID 18656504
1-chloro-4-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656204
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2-fluoro-1-(methoxymethyl)benzene
CID 18656509
5-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18656529
1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 54333614
N-[2,3-difluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]methanimine
CID 147338785
1-[2-(4-cyclohexylcyclohexyl)ethyl]-2,3-difluoro-4-methylbenzene
CID 142376936
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
CID 54194116
1-[4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 54303334

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene?
The IUPAC name of 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene (CID 18656484) is 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene is Fc1c(Cl)ccc(CCC2CCC(C3CCC(/C=C/Cl)CC3)CC2)c1F.
What is the InChIKey of 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene?
The InChIKey is OPHQLEISSFGMHP-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H28Cl2F2/c23-14-13-16-3-8-18(9-4-16)17-6-1-15(2-7-17)5-10-19-11-12-20(24)22(26)21(19)25/h11-18H,1-10H2/b14-13+.
What are the key properties of 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene?
1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene has a molecular weight of 401.37 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 18656484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).