4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile

C26H36F7NO — CID 89323802

IUPAC4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile
SMILESN#CC1C(F)CC(OC(F)(F)C2C(F)CC(C3CCC(C4CCCCC4)CC3F)CC2F)CC1F
InChIInChI=1S/C26H36F7NO/c27-20-8-15(14-4-2-1-3-5-14)6-7-18(20)16-9-23(30)25(24(31)10-16)26(32,33)35-17-11-21(28)19(13-34)22(29)12-17/h14-25H,1-12H2
InChIKeyQNSKSBMZNHLACX-UHFFFAOYSA-N
MW511.57 g/mol
LogP7.61
Rot. Bonds5

About 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile

4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile (PubChem CID 89323802) has the molecular formula C26H36F7NO and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile
PubChem CID89323802
Molecular FormulaC26H36F7NO
Molecular Weight511.57 g/mol
Exact Mass511.27
IUPAC Name4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile
SMILESN#CC1C(F)CC(OC(F)(F)C2C(F)CC(C3CCC(C4CCCCC4)CC3F)CC2F)CC1F
InChIInChI=1S/C26H36F7NO/c27-20-8-15(14-4-2-1-3-5-14)6-7-18(20)16-9-23(30)25(24(31)10-16)26(32,33)35-17-11-21(28)19(13-34)22(29)12-17/h14-25H,1-12H2
InChIKeyQNSKSBMZNHLACX-UHFFFAOYSA-N
XLogP7.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-cyclohexyl-2-fluorocyclohexyl)-2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluorocyclohexane
CID 89323801
5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
CID 89323921
4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile
CID 71161722
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118191105
2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 159212553
4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
CID 158324972
2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143114577
4-cyclohexyl-1-[difluoro-[3-fluoro-4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane
CID 89326314
4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile
CID 142184890
4-cyclohexyl-1-[difluoro-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-2-fluorocyclohexane
CID 89326311
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143266127
(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate
CID 71228097

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile?
The IUPAC name of 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile (CID 89323802) is 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile?
The canonical SMILES for 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile is N#CC1C(F)CC(OC(F)(F)C2C(F)CC(C3CCC(C4CCCCC4)CC3F)CC2F)CC1F.
What is the InChIKey of 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile?
The InChIKey is QNSKSBMZNHLACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F7NO/c27-20-8-15(14-4-2-1-3-5-14)6-7-18(20)16-9-23(30)25(24(31)10-16)26(32,33)35-17-11-21(28)19(13-34)22(29)12-17/h14-25H,1-12H2.
What are the key properties of 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile?
4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile has a molecular weight of 511.57 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile is sourced from PubChem (CID 89323802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).