5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene

C25H35ClF2O — CID 54194116

IUPAC5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
SMILESCCCOc1c(F)cc(CCC2CCC(C3CCC(C=CCl)CC3)CC2)cc1F
InChIInChI=1S/C25H35ClF2O/c1-2-15-29-25-23(27)16-20(17-24(25)28)4-3-18-5-9-21(10-6-18)22-11-7-19(8-12-22)13-14-26/h13-14,16-19,21-22H,2-12,15H2,1H3
InChIKeyPKOQMOAZLXFVSD-UHFFFAOYSA-N
MW425.00 g/mol
LogP8.05
Rot. Bonds8

About 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene

5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene (PubChem CID 54194116) has the molecular formula C25H35ClF2O and a molecular weight of 425.00 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene.

Molecular Properties

Compound Name5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
PubChem CID54194116
Molecular FormulaC25H35ClF2O
Molecular Weight425.00 g/mol
Exact Mass424.23
IUPAC Name5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
SMILESCCCOc1c(F)cc(CCC2CCC(C3CCC(C=CCl)CC3)CC2)cc1F
InChIInChI=1S/C25H35ClF2O/c1-2-15-29-25-23(27)16-20(17-24(25)28)4-3-18-5-9-21(10-6-18)22-11-7-19(8-12-22)13-14-26/h13-14,16-19,21-22H,2-12,15H2,1H3
InChIKeyPKOQMOAZLXFVSD-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
1-bromo-4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 54333614
1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene
CID 54432080
1-chloro-4-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656204
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-(methoxymethyl)benzene
CID 18656507
1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19097896
2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19695462
1-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-4-(4-ethoxyphenyl)benzene
CID 18656366
2-fluoro-4-[2-(4-prop-1-enylcyclohexyl)ethyl]-1-(propoxymethyl)benzene
CID 54382352

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene?
The IUPAC name of 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene (CID 54194116) is 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene.
What is the SMILES notation for 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene?
The canonical SMILES for 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene is CCCOc1c(F)cc(CCC2CCC(C3CCC(C=CCl)CC3)CC2)cc1F.
What is the InChIKey of 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene?
The InChIKey is PKOQMOAZLXFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF2O/c1-2-15-29-25-23(27)16-20(17-24(25)28)4-3-18-5-9-21(10-6-18)22-11-7-19(8-12-22)13-14-26/h13-14,16-19,21-22H,2-12,15H2,1H3.
What are the key properties of 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene?
5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene has a molecular weight of 425.00 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene is sourced from PubChem (CID 54194116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).