4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile

C15H20F5NO — CID 142184890

IUPAC4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile
SMILESCC1CCC(C(F)(F)OC2CC(F)C(C#N)C(F)C2)C(F)C1
InChIInChI=1S/C15H20F5NO/c1-8-2-3-11(14(18)4-8)15(19,20)22-9-5-12(16)10(7-21)13(17)6-9/h8-14H,2-6H2,1H3
InChIKeyWTFOJFXVBHDHBH-UHFFFAOYSA-N
MW325.32 g/mol
LogP4.35
Rot. Bonds3

About 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile

4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile (PubChem CID 142184890) has the molecular formula C15H20F5NO and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile
PubChem CID142184890
Molecular FormulaC15H20F5NO
Molecular Weight325.32 g/mol
Exact Mass325.15
IUPAC Name4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile
SMILESCC1CCC(C(F)(F)OC2CC(F)C(C#N)C(F)C2)C(F)C1
InChIInChI=1S/C15H20F5NO/c1-8-2-3-11(14(18)4-8)15(19,20)22-9-5-12(16)10(7-21)13(17)6-9/h8-14H,2-6H2,1H3
InChIKeyWTFOJFXVBHDHBH-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile?
The IUPAC name of 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile (CID 142184890) is 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile?
The canonical SMILES for 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile is CC1CCC(C(F)(F)OC2CC(F)C(C#N)C(F)C2)C(F)C1.
What is the InChIKey of 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile?
The InChIKey is WTFOJFXVBHDHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5NO/c1-8-2-3-11(14(18)4-8)15(19,20)22-9-5-12(16)10(7-21)13(17)6-9/h8-14H,2-6H2,1H3.
What are the key properties of 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile?
4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile has a molecular weight of 325.32 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile is sourced from PubChem (CID 142184890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).