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

C15H25F4NO3 — CID 158324972

IUPAC4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
SMILESCC1CCC(C(F)(F)OC2CC(F)C(C#N)C(F)C2)CC1.O.O
InChIInChI=1S/C15H21F4NO.2H2O/c1-9-2-4-10(5-3-9)15(18,19)21-11-6-13(16)12(8-20)14(17)7-11;;/h9-14H,2-7H2,1H3;2*1H2
InChIKeyJQYXOCVULMIRCT-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.75
Rot. Bonds3

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

4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate (PubChem CID 158324972) has the molecular formula C15H25F4NO3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate.

Molecular Properties

Compound Name4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
PubChem CID158324972
Molecular FormulaC15H25F4NO3
Molecular Weight343.36 g/mol
Exact Mass343.18
IUPAC Name4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
SMILESCC1CCC(C(F)(F)OC2CC(F)C(C#N)C(F)C2)CC1.O.O
InChIInChI=1S/C15H21F4NO.2H2O/c1-9-2-4-10(5-3-9)15(18,19)21-11-6-13(16)12(8-20)14(17)7-11;;/h9-14H,2-7H2,1H3;2*1H2
InChIKeyJQYXOCVULMIRCT-UHFFFAOYSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate?
The IUPAC name of 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate (CID 158324972) is 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate.
What is the SMILES notation for 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate?
The canonical SMILES for 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate is CC1CCC(C(F)(F)OC2CC(F)C(C#N)C(F)C2)CC1.O.O.
What is the InChIKey of 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate?
The InChIKey is JQYXOCVULMIRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO.2H2O/c1-9-2-4-10(5-3-9)15(18,19)21-11-6-13(16)12(8-20)14(17)7-11;;/h9-14H,2-7H2,1H3;2*1H2.
What are the key properties of 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate?
4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate has a molecular weight of 343.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate is sourced from PubChem (CID 158324972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).