2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene

C25H33ClF4 — CID 20654101

IUPAC2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene
SMILESC=CC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33ClF4/c1-2-17-7-11-20(12-8-17)21-13-9-18(10-14-21)5-3-4-6-19-15-22(27)24(23(28)16-19)25(26,29)30/h2,15-18,20-21H,1,3-14H2
InChIKeyCYZUXWUTPXASAP-UHFFFAOYSA-N
MW444.98 g/mol
LogP8.76
Rot. Bonds8

About 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene

2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene (PubChem CID 20654101) has the molecular formula C25H33ClF4 and a molecular weight of 444.98 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene
PubChem CID20654101
Molecular FormulaC25H33ClF4
Molecular Weight444.98 g/mol
Exact Mass444.22
IUPAC Name2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene
SMILESC=CC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33ClF4/c1-2-17-7-11-20(12-8-17)21-13-9-18(10-14-21)5-3-4-6-19-15-22(27)24(23(28)16-19)25(26,29)30/h2,15-18,20-21H,1,3-14H2
InChIKeyCYZUXWUTPXASAP-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 58.76
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene
CID 20654091
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
CID 20654014
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]benzene
CID 20654060
5-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18656529
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20653922
2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene
CID 20653912
1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]penta-2,4-dienenitrile
CID 54309472
2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene (CID 20654101) is 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene is C=CC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene?
The InChIKey is CYZUXWUTPXASAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF4/c1-2-17-7-11-20(12-8-17)21-13-9-18(10-14-21)5-3-4-6-19-15-22(27)24(23(28)16-19)25(26,29)30/h2,15-18,20-21H,1,3-14H2.
What are the key properties of 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene?
2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene has a molecular weight of 444.98 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene is sourced from PubChem (CID 20654101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).