4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene

C25H37ClF2O — CID 139947282

IUPAC4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(Cl)cc3OC(F)F)CC2)CC1
InChIInChI=1S/C25H37ClF2O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(26)17-24(23)29-25(27)28/h15-21,25H,2-14H2,1H3
InChIKeyADZDZZHYSRGFCD-UHFFFAOYSA-N
MW427.02 g/mol
LogP8.99
Rot. Bonds9

About 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene

4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene (PubChem CID 139947282) has the molecular formula C25H37ClF2O and a molecular weight of 427.02 g/mol. Its IUPAC name is 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
PubChem CID139947282
Molecular FormulaC25H37ClF2O
Molecular Weight427.02 g/mol
Exact Mass426.25
IUPAC Name4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(Cl)cc3OC(F)F)CC2)CC1
InChIInChI=1S/C25H37ClF2O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(26)17-24(23)29-25(27)28/h15-21,25H,2-14H2,1H3
InChIKeyADZDZZHYSRGFCD-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.02
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(difluoromethoxy)-1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 139947205
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 139947277
2-chloro-4-(trifluoromethyl)-1-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139779221
2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779235
5-(4-butylcyclohexyl)-2-[4-chloro-2-(difluoromethoxy)phenyl]pyridine
CID 139947295
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
1-chloro-2-[4-(4-tetradecylcyclohexyl)cyclohexyl]benzene
CID 139911130
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene (CID 139947282) is 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene is CCCCCCC1CCC(C2CCC(c3ccc(Cl)cc3OC(F)F)CC2)CC1.
What is the InChIKey of 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
The InChIKey is ADZDZZHYSRGFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClF2O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(26)17-24(23)29-25(27)28/h15-21,25H,2-14H2,1H3.
What are the key properties of 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene?
4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene has a molecular weight of 427.02 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 139947282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).