(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate

C14H19F2NO2 — CID 71228097

IUPAC(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate
SMILESN#CC1C(F)CC(OC(=O)C2CCCCC2)CC1F
InChIInChI=1S/C14H19F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h9-13H,1-7H2
InChIKeyHVPOTMLJEQGHQV-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.09
Rot. Bonds2

About (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate

(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate (PubChem CID 71228097) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate
PubChem CID71228097
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate
SMILESN#CC1C(F)CC(OC(=O)C2CCCCC2)CC1F
InChIInChI=1S/C14H19F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h9-13H,1-7H2
InChIKeyHVPOTMLJEQGHQV-UHFFFAOYSA-N
XLogP3.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate?
The IUPAC name of (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate (CID 71228097) is (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate?
The canonical SMILES for (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate is N#CC1C(F)CC(OC(=O)C2CCCCC2)CC1F.
What is the InChIKey of (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate?
The InChIKey is HVPOTMLJEQGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h9-13H,1-7H2.
What are the key properties of (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate?
(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate has a molecular weight of 271.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate is sourced from PubChem (CID 71228097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).