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

C20H29F4NO — CID 71161722

IUPAC4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(OC(F)(F)C2C(F)CC(C3CCCCC3)CC2F)CC1
InChIInChI=1S/C20H29F4NO/c21-17-10-15(14-4-2-1-3-5-14)11-18(22)19(17)20(23,24)26-16-8-6-13(12-25)7-9-16/h13-19H,1-11H2
InChIKeyXNXAJCJCCAITDG-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.96
Rot. Bonds4

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

4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile (PubChem CID 71161722) has the molecular formula C20H29F4NO and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile
PubChem CID71161722
Molecular FormulaC20H29F4NO
Molecular Weight375.45 g/mol
Exact Mass375.22
IUPAC Name4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(OC(F)(F)C2C(F)CC(C3CCCCC3)CC2F)CC1
InChIInChI=1S/C20H29F4NO/c21-17-10-15(14-4-2-1-3-5-14)11-18(22)19(17)20(23,24)26-16-8-6-13(12-25)7-9-16/h13-19H,1-11H2
InChIKeyXNXAJCJCCAITDG-UHFFFAOYSA-N
XLogP5.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile (CID 71161722) is 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile is N#CC1CCC(OC(F)(F)C2C(F)CC(C3CCCCC3)CC2F)CC1.
What is the InChIKey of 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile?
The InChIKey is XNXAJCJCCAITDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F4NO/c21-17-10-15(14-4-2-1-3-5-14)11-18(22)19(17)20(23,24)26-16-8-6-13(12-25)7-9-16/h13-19H,1-11H2.
What are the key properties of 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile?
4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile has a molecular weight of 375.45 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile is sourced from PubChem (CID 71161722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).