cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate

C14H17F3N2O2 — CID 58586410

IUPACcyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate
SMILESN#CC(C#N)(CCC(F)(F)F)CC(=O)OC1CCCCC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)7-6-13(9-18,10-19)8-12(20)21-11-4-2-1-3-5-11/h11H,1-8H2
InChIKeyRDHAMRWFDGFDFQ-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.63
Rot. Bonds5

About cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate

cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate (PubChem CID 58586410) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namecyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate
PubChem CID58586410
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namecyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate
SMILESN#CC(C#N)(CCC(F)(F)F)CC(=O)OC1CCCCC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)7-6-13(9-18,10-19)8-12(20)21-11-4-2-1-3-5-11/h11H,1-8H2
InChIKeyRDHAMRWFDGFDFQ-UHFFFAOYSA-N
XLogP3.63
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The IUPAC name of cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate (CID 58586410) is cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate.
What is the SMILES notation for cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The canonical SMILES for cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate is N#CC(C#N)(CCC(F)(F)F)CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The InChIKey is RDHAMRWFDGFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)7-6-13(9-18,10-19)8-12(20)21-11-4-2-1-3-5-11/h11H,1-8H2.
What are the key properties of cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate?
cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate has a molecular weight of 302.30 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate is sourced from PubChem (CID 58586410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).